(2E,4E,6E,8E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]nona-2,4,6,8-tetraenoic acid

C20H26O3 — CID 165429828

IUPAC(2E,4E,6E,8E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]nona-2,4,6,8-tetraenoic acid
SMILESCC(/C=C/[C@@]12O[C@@]1(C)C=CCC2(C)C)=C\C=C\C(C)=C\C(=O)O
InChIInChI=1S/C20H26O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6-10,12-14H,11H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+/t19-,20-/m0/s1
InChIKeyDDGZNINTWKHRFC-KYJQPHHRSA-N
MW314.43 g/mol
LogP4.59
Rot. Bonds5

About (2E,4E,6E,8E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]nona-2,4,6,8-tetraenoic acid

(2E,4E,6E,8E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]nona-2,4,6,8-tetraenoic acid (PubChem CID 165429828) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]nona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]nona-2,4,6,8-tetraenoic acid
PubChem CID165429828
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(2E,4E,6E,8E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]nona-2,4,6,8-tetraenoic acid
SMILESCC(/C=C/[C@@]12O[C@@]1(C)C=CCC2(C)C)=C\C=C\C(C)=C\C(=O)O
InChIInChI=1S/C20H26O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6-10,12-14H,11H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+/t19-,20-/m0/s1
InChIKeyDDGZNINTWKHRFC-KYJQPHHRSA-N
XLogP4.59
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]nona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]nona-2,4,6,8-tetraenoic acid (CID 165429828) is (2E,4E,6E,8E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]nona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]nona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]nona-2,4,6,8-tetraenoic acid is CC(/C=C/[C@@]12O[C@@]1(C)C=CCC2(C)C)=C\C=C\C(C)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]nona-2,4,6,8-tetraenoic acid?
The InChIKey is DDGZNINTWKHRFC-KYJQPHHRSA-N. The full InChI is InChI=1S/C20H26O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6-10,12-14H,11H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+/t19-,20-/m0/s1.
What are the key properties of (2E,4E,6E,8E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]nona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]nona-2,4,6,8-tetraenoic acid has a molecular weight of 314.43 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]nona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 165429828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).