(2E,4E,6Z,8E)-3,7-dimethyl-9-[(3R)-3-methyl-6-propan-2-ylidenecyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid

C21H28O2 — CID 54585064

IUPAC(2E,4E,6Z,8E)-3,7-dimethyl-9-[(3R)-3-methyl-6-propan-2-ylidenecyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid
SMILESCC(C)=C1CC[C@@H](C)C=C1/C=C/C(C)=C\C=C\C(C)=C\C(=O)O
InChIInChI=1S/C21H28O2/c1-15(2)20-12-10-18(5)13-19(20)11-9-16(3)7-6-8-17(4)14-21(22)23/h6-9,11,13-14,18H,10,12H2,1-5H3,(H,22,23)/b8-6+,11-9+,16-7-,17-14+/t18-/m1/s1
InChIKeyATZZATZDMGYEFF-OAWKLDIGSA-N
MW312.45 g/mol
LogP5.77
Rot. Bonds5

About (2E,4E,6Z,8E)-3,7-dimethyl-9-[(3R)-3-methyl-6-propan-2-ylidenecyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid

(2E,4E,6Z,8E)-3,7-dimethyl-9-[(3R)-3-methyl-6-propan-2-ylidenecyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid (PubChem CID 54585064) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (2E,4E,6Z,8E)-3,7-dimethyl-9-[(3R)-3-methyl-6-propan-2-ylidenecyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6Z,8E)-3,7-dimethyl-9-[(3R)-3-methyl-6-propan-2-ylidenecyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid
PubChem CID54585064
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(2E,4E,6Z,8E)-3,7-dimethyl-9-[(3R)-3-methyl-6-propan-2-ylidenecyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid
SMILESCC(C)=C1CC[C@@H](C)C=C1/C=C/C(C)=C\C=C\C(C)=C\C(=O)O
InChIInChI=1S/C21H28O2/c1-15(2)20-12-10-18(5)13-19(20)11-9-16(3)7-6-8-17(4)14-21(22)23/h6-9,11,13-14,18H,10,12H2,1-5H3,(H,22,23)/b8-6+,11-9+,16-7-,17-14+/t18-/m1/s1
InChIKeyATZZATZDMGYEFF-OAWKLDIGSA-N
XLogP5.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,4E,6Z,8E)-3,7-dimethyl-9-[(3R)-3-methyl-6-propan-2-ylidenecyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid with MolForge

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Launch Full Analysis

Related Compounds

Retinoic Acid
CID 444795
9-Cis-Retinoic Acid
CID 449171
Isotretinoin
CID 5282379
3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
CID 5538
Retinyl Ester
CID 5460164
Acyclic retinoid
CID 6437836
3,4-Didehydroretinoic acid
CID 447276
9,13-Di-cis-retinoic acid
CID 6419708
all-trans-Retinoate
CID 6419707
11-cis-Retinoic acid
CID 9796370
3-Cyclohexyl-2-butenoic acid
CID 71704
9-cis-Retinoate
CID 7364357

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z,8E)-3,7-dimethyl-9-[(3R)-3-methyl-6-propan-2-ylidenecyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6Z,8E)-3,7-dimethyl-9-[(3R)-3-methyl-6-propan-2-ylidenecyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid (CID 54585064) is (2E,4E,6Z,8E)-3,7-dimethyl-9-[(3R)-3-methyl-6-propan-2-ylidenecyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6Z,8E)-3,7-dimethyl-9-[(3R)-3-methyl-6-propan-2-ylidenecyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6Z,8E)-3,7-dimethyl-9-[(3R)-3-methyl-6-propan-2-ylidenecyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid is CC(C)=C1CC[C@@H](C)C=C1/C=C/C(C)=C\C=C\C(C)=C\C(=O)O.
What is the InChIKey of (2E,4E,6Z,8E)-3,7-dimethyl-9-[(3R)-3-methyl-6-propan-2-ylidenecyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid?
The InChIKey is ATZZATZDMGYEFF-OAWKLDIGSA-N. The full InChI is InChI=1S/C21H28O2/c1-15(2)20-12-10-18(5)13-19(20)11-9-16(3)7-6-8-17(4)14-21(22)23/h6-9,11,13-14,18H,10,12H2,1-5H3,(H,22,23)/b8-6+,11-9+,16-7-,17-14+/t18-/m1/s1.
What are the key properties of (2E,4E,6Z,8E)-3,7-dimethyl-9-[(3R)-3-methyl-6-propan-2-ylidenecyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid?
(2E,4E,6Z,8E)-3,7-dimethyl-9-[(3R)-3-methyl-6-propan-2-ylidenecyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid has a molecular weight of 312.45 g/mol, XLogP of 5.77, 5 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-[(3R)-3-methyl-6-propan-2-ylidenecyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 54585064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).