(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid

C15H24O2 — CID 5372326

IUPAC(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid
SMILESCC1=C(CC/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C15H24O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h10H,5-9H2,1-4H3,(H,16,17)/b11-10+
InChIKeySFGDHIDRBMMCCU-ZHACJKMWSA-N
MW236.35 g/mol
LogP4.32
Rot. Bonds4

About (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid

(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid (PubChem CID 5372326) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid
PubChem CID5372326
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid
SMILESCC1=C(CC/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C15H24O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h10H,5-9H2,1-4H3,(H,16,17)/b11-10+
InChIKeySFGDHIDRBMMCCU-ZHACJKMWSA-N
XLogP4.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.32
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'}

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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
Torularhodin
CID 5281248
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
(2E)-3-(2,6,6-trimethylcyclohex-1-en-1-yl)prop-2-enoic acid
CID 5383969

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid?
The IUPAC name of (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid (CID 5372326) is (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid?
The canonical SMILES for (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid is CC1=C(CC/C(C)=C/C(=O)O)C(C)(C)CCC1.
What is the InChIKey of (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid?
The InChIKey is SFGDHIDRBMMCCU-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H24O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h10H,5-9H2,1-4H3,(H,16,17)/b11-10+.
What are the key properties of (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid?
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid has a molecular weight of 236.35 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid is sourced from PubChem (CID 5372326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).