(2E,4E,6Z,8E)-3,7-dimethyl-9-[(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]nona-2,4,6,8-tetraenoic acid

C21H30O2 — CID 70681311

IUPAC(2E,4E,6Z,8E)-3,7-dimethyl-9-[(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]nona-2,4,6,8-tetraenoic acid
SMILESC=C(C)[C@H]1CC[C@H](C)C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C1
InChIInChI=1S/C21H30O2/c1-15(2)19-12-10-18(5)20(14-19)11-9-16(3)7-6-8-17(4)13-21(22)23/h6-9,11,13,18-20H,1,10,12,14H2,2-5H3,(H,22,23)/b8-6+,11-9+,16-7-,17-13+/t18-,19-,20?/m0/s1
InChIKeyICHOXYDNXCNWBS-ZYSLBKKYSA-N
MW314.47 g/mol
LogP5.70
Rot. Bonds6

About (2E,4E,6Z,8E)-3,7-dimethyl-9-[(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]nona-2,4,6,8-tetraenoic acid

(2E,4E,6Z,8E)-3,7-dimethyl-9-[(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]nona-2,4,6,8-tetraenoic acid (PubChem CID 70681311) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (2E,4E,6Z,8E)-3,7-dimethyl-9-[(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]nona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6Z,8E)-3,7-dimethyl-9-[(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]nona-2,4,6,8-tetraenoic acid
PubChem CID70681311
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(2E,4E,6Z,8E)-3,7-dimethyl-9-[(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]nona-2,4,6,8-tetraenoic acid
SMILESC=C(C)[C@H]1CC[C@H](C)C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C1
InChIInChI=1S/C21H30O2/c1-15(2)19-12-10-18(5)20(14-19)11-9-16(3)7-6-8-17(4)13-21(22)23/h6-9,11,13,18-20H,1,10,12,14H2,2-5H3,(H,22,23)/b8-6+,11-9+,16-7-,17-13+/t18-,19-,20?/m0/s1
InChIKeyICHOXYDNXCNWBS-ZYSLBKKYSA-N
XLogP5.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z,8E)-3,7-dimethyl-9-[(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]nona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6Z,8E)-3,7-dimethyl-9-[(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]nona-2,4,6,8-tetraenoic acid (CID 70681311) is (2E,4E,6Z,8E)-3,7-dimethyl-9-[(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]nona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6Z,8E)-3,7-dimethyl-9-[(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]nona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6Z,8E)-3,7-dimethyl-9-[(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]nona-2,4,6,8-tetraenoic acid is C=C(C)[C@H]1CC[C@H](C)C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C1.
What is the InChIKey of (2E,4E,6Z,8E)-3,7-dimethyl-9-[(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]nona-2,4,6,8-tetraenoic acid?
The InChIKey is ICHOXYDNXCNWBS-ZYSLBKKYSA-N. The full InChI is InChI=1S/C21H30O2/c1-15(2)19-12-10-18(5)20(14-19)11-9-16(3)7-6-8-17(4)13-21(22)23/h6-9,11,13,18-20H,1,10,12,14H2,2-5H3,(H,22,23)/b8-6+,11-9+,16-7-,17-13+/t18-,19-,20?/m0/s1.
What are the key properties of (2E,4E,6Z,8E)-3,7-dimethyl-9-[(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]nona-2,4,6,8-tetraenoic acid?
(2E,4E,6Z,8E)-3,7-dimethyl-9-[(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]nona-2,4,6,8-tetraenoic acid has a molecular weight of 314.47 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z,8E)-3,7-dimethyl-9-[(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]nona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 70681311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).