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

C23H32O3 — CID 167261303

IUPACmethyl (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
SMILESCC#CCC(C)C(=O)/C=C/[C@H]1CC[C@@H]2C/C(=C\CCCC(=O)OC)C[C@@H]21
InChIInChI=1S/C23H32O3/c1-4-5-8-17(2)22(24)14-13-19-11-12-20-15-18(16-21(19)20)9-6-7-10-23(25)26-3/h9,13-14,17,19-21H,6-8,10-12,15-16H2,1-3H3/b14-13+,18-9+/t17?,19-,20-,21-/m1/s1
InChIKeyFVRXQNOPMDCAQU-IWTRWPTRSA-N
MW356.51 g/mol
LogP4.87
Rot. Bonds8

About 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

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 (PubChem CID 167261303) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID167261303
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Namemethyl (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
SMILESCC#CCC(C)C(=O)/C=C/[C@H]1CC[C@@H]2C/C(=C\CCCC(=O)OC)C[C@@H]21
InChIInChI=1S/C23H32O3/c1-4-5-8-17(2)22(24)14-13-19-11-12-20-15-18(16-21(19)20)9-6-7-10-23(25)26-3/h9,13-14,17,19-21H,6-8,10-12,15-16H2,1-3H3/b14-13+,18-9+/t17?,19-,20-,21-/m1/s1
InChIKeyFVRXQNOPMDCAQU-IWTRWPTRSA-N
XLogP4.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.87
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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,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
methyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate
CID 170376075
methyl (5E)-5-[(3aS,4R,5R)-4-[(E,4R)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146208525
methyl (5E)-5-[(4R,5S)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146208551
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
methyl 5-[(3aS,5R,6aS)-5-iodophosphanyloxy-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146208521
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)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol
CID 153353528
methyl 7-[(5R)-3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
CID 123490679
methyl 7-[(5R)-3,3-difluoro-5-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 90054438

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CCC(C)C(=O)/C=C/[C@H]1CC[C@@H]2C/C(=C\CCCC(=O)OC)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is FVRXQNOPMDCAQU-IWTRWPTRSA-N. The full InChI is InChI=1S/C23H32O3/c1-4-5-8-17(2)22(24)14-13-19-11-12-20-15-18(16-21(19)20)9-6-7-10-23(25)26-3/h9,13-14,17,19-21H,6-8,10-12,15-16H2,1-3H3/b14-13+,18-9+/t17?,19-,20-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 356.51 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167261303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).