acetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate

C19H32O5 — CID 173435952

IUPACacetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate
SMILESCC(=O)O.CCOC(=O)C(=CCCC(C)=CCO)CCC=C(C)C
InChIInChI=1S/C17H28O3.C2H4O2/c1-5-20-17(19)16(10-6-8-14(2)3)11-7-9-15(4)12-13-18;1-2(3)4/h8,11-12,18H,5-7,9-10,13H2,1-4H3;1H3,(H,3,4)
InChIKeyPPBPYJOWUWLPAM-UHFFFAOYSA-N
MW340.46 g/mol
LogP4.03
Rot. Bonds9

About acetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate

acetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate (PubChem CID 173435952) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is acetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate.

Molecular Properties

Compound Nameacetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate
PubChem CID173435952
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Nameacetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate
SMILESCC(=O)O.CCOC(=O)C(=CCCC(C)=CCO)CCC=C(C)C
InChIInChI=1S/C17H28O3.C2H4O2/c1-5-20-17(19)16(10-6-8-14(2)3)11-7-9-15(4)12-13-18;1-2(3)4/h8,11-12,18H,5-7,9-10,13H2,1-4H3;1H3,(H,3,4)
InChIKeyPPBPYJOWUWLPAM-UHFFFAOYSA-N
XLogP4.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethoxyethane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 173407117
ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate
CID 88897643
(E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol
CID 175185571
(2E)-3,7-dimethylocta-2,6-dien-1-ol;hydrochloride
CID 126649589
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
(2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid
CID 175327394
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
ethyl (2Z,6E,10E)-2-chloro-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 168749422
acetic acid;5,9-dimethyldeca-4,8-dien-1-ol
CID 71328241
acetic acid;3,7-dimethylocta-2,6-dien-1-ol;2,6-dimethyloctane
CID 173130176
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate?
The IUPAC name of acetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate (CID 173435952) is acetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate.
What is the SMILES notation for acetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate?
The canonical SMILES for acetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate is CC(=O)O.CCOC(=O)C(=CCCC(C)=CCO)CCC=C(C)C.
What is the InChIKey of acetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate?
The InChIKey is PPBPYJOWUWLPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3.C2H4O2/c1-5-20-17(19)16(10-6-8-14(2)3)11-7-9-15(4)12-13-18;1-2(3)4/h8,11-12,18H,5-7,9-10,13H2,1-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate?
acetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate has a molecular weight of 340.46 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate is sourced from PubChem (CID 173435952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).