2-[1-hydroxy-3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]oxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid

C18H28O6 — CID 145370263

IUPAC2-[1-hydroxy-3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]oxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
SMILESC/C=C\C(C)=C(/C)OCC(CO)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C18H28O6/c1-4-7-12(2)13(3)23-11-14(10-19)24-18(22)16-9-6-5-8-15(16)17(20)21/h4,7,14-16,19H,5-6,8-11H2,1-3H3,(H,20,21)/b7-4-,13-12+
InChIKeyUURCDIKAMBARDX-ZQDYKODVSA-N
MW340.42 g/mol
LogP2.67
Rot. Bonds8

About 2-[1-hydroxy-3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]oxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid

2-[1-hydroxy-3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]oxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 145370263) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[1-hydroxy-3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]oxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-hydroxy-3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]oxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
PubChem CID145370263
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name2-[1-hydroxy-3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]oxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
SMILESC/C=C\C(C)=C(/C)OCC(CO)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C18H28O6/c1-4-7-12(2)13(3)23-11-14(10-19)24-18(22)16-9-6-5-8-15(16)17(20)21/h4,7,14-16,19H,5-6,8-11H2,1-3H3,(H,20,21)/b7-4-,13-12+
InChIKeyUURCDIKAMBARDX-ZQDYKODVSA-N
XLogP2.67
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 140580314
2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262945
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
2-undecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69471827
2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69473831
2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69475230
2-(14-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69475021
2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262323
2-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262807
2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262743
[2-[(Z)-but-2-enoyl]oxy-3-hydroxypropyl] (Z)-but-2-enoate
CID 101312211
2-tetradecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474198

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]oxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[1-hydroxy-3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]oxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid (CID 145370263) is 2-[1-hydroxy-3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]oxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[1-hydroxy-3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]oxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[1-hydroxy-3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]oxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid is C/C=C\C(C)=C(/C)OCC(CO)OC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[1-hydroxy-3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]oxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is UURCDIKAMBARDX-ZQDYKODVSA-N. The full InChI is InChI=1S/C18H28O6/c1-4-7-12(2)13(3)23-11-14(10-19)24-18(22)16-9-6-5-8-15(16)17(20)21/h4,7,14-16,19H,5-6,8-11H2,1-3H3,(H,20,21)/b7-4-,13-12+.
What are the key properties of 2-[1-hydroxy-3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]oxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid?
2-[1-hydroxy-3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]oxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]oxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 145370263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).