acetic acid;(5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

C24H36O5 — CID 144639015

IUPACacetic acid;(5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESCC#CCC(C)C(O)/C=C/C1CCC2C/C(=C\CCCC(=O)O)CC12.CC(=O)O
InChIInChI=1S/C22H32O3.C2H4O2/c1-3-4-7-16(2)21(23)13-12-18-10-11-19-14-17(15-20(18)19)8-5-6-9-22(24)25;1-2(3)4/h8,12-13,16,18-21,23H,5-7,9-11,14-15H2,1-2H3,(H,24,25);1H3,(H,3,4)/b13-12+,17-8+;
InChIKeyAVMQKYXHRBAJFV-IMOPHDCASA-N
MW404.55 g/mol
LogP4.66
Rot. Bonds8

About acetic acid;(5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

acetic acid;(5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (PubChem CID 144639015) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is acetic acid;(5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

Molecular Properties

Compound Nameacetic acid;(5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
PubChem CID144639015
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Nameacetic acid;(5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESCC#CCC(C)C(O)/C=C/C1CCC2C/C(=C\CCCC(=O)O)CC12.CC(=O)O
InChIInChI=1S/C22H32O3.C2H4O2/c1-3-4-7-16(2)21(23)13-12-18-10-11-19-14-17(15-20(18)19)8-5-6-9-22(24)25;1-2(3)4/h8,12-13,16,18-21,23H,5-7,9-11,14-15H2,1-2H3,(H,24,25);1H3,(H,3,4)/b13-12+,17-8+;
InChIKeyAVMQKYXHRBAJFV-IMOPHDCASA-N
XLogP4.66
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetic acid;(5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid with MolForge

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Related Compounds

methyl (5E)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146580224
ethane;methyl (5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 144639036
(5E)-5-[(3aS,4R,5S,6aR)-5-hydroxy-4-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 95065604
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 178183952
5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 146208488
(5E)-5-[(3aS,5R,6aS)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 101341593
methyl (5E)-5-[(3aS,6aR)-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 170381567
methyl (5E)-5-[(3aS,4R,6aR)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 167261303
5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 90768168
5-[5-acetyloxy-6a-amino-6-(3-hydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid
CID 123661665
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide
CID 91125764
(5Z)-5-[(3aR,4S,5S,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-(3,5-dichloro-4-hydroxyphenyl)pentanamide
CID 99940742

Frequently Asked Questions

What is the IUPAC name of acetic acid;(5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The IUPAC name of acetic acid;(5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (CID 144639015) is acetic acid;(5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.
What is the SMILES notation for acetic acid;(5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The canonical SMILES for acetic acid;(5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is CC#CCC(C)C(O)/C=C/C1CCC2C/C(=C\CCCC(=O)O)CC12.CC(=O)O.
What is the InChIKey of acetic acid;(5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The InChIKey is AVMQKYXHRBAJFV-IMOPHDCASA-N. The full InChI is InChI=1S/C22H32O3.C2H4O2/c1-3-4-7-16(2)21(23)13-12-18-10-11-19-14-17(15-20(18)19)8-5-6-9-22(24)25;1-2(3)4/h8,12-13,16,18-21,23H,5-7,9-11,14-15H2,1-2H3,(H,24,25);1H3,(H,3,4)/b13-12+,17-8+;.
What are the key properties of acetic acid;(5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
acetic acid;(5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid has a molecular weight of 404.55 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 144639015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).