(4Z,8R,10E)-8-(2-hydroxypropan-2-yl)-5,11-dimethylcyclotetradeca-4,10-diene-1-carboxylic acid

C20H34O3 — CID 23728900

IUPAC(4Z,8R,10E)-8-(2-hydroxypropan-2-yl)-5,11-dimethylcyclotetradeca-4,10-diene-1-carboxylic acid
SMILESC/C1=C/CCC(C(=O)O)CCC/C(C)=C/C[C@H](C(C)(C)O)CC1
InChIInChI=1S/C20H34O3/c1-15-7-5-9-17(19(21)22)10-6-8-16(2)12-14-18(13-11-15)20(3,4)23/h7,12,17-18,23H,5-6,8-11,13-14H2,1-4H3,(H,21,22)/b15-7-,16-12+/t17?,18-/m1/s1
InChIKeyQMCCXGZMRUVQKN-HTOZKJBLSA-N
MW322.49 g/mol
LogP5.10
Rot. Bonds2

About (4Z,8R,10E)-8-(2-hydroxypropan-2-yl)-5,11-dimethylcyclotetradeca-4,10-diene-1-carboxylic acid

(4Z,8R,10E)-8-(2-hydroxypropan-2-yl)-5,11-dimethylcyclotetradeca-4,10-diene-1-carboxylic acid (PubChem CID 23728900) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (4Z,8R,10E)-8-(2-hydroxypropan-2-yl)-5,11-dimethylcyclotetradeca-4,10-diene-1-carboxylic acid.

Molecular Properties

Compound Name(4Z,8R,10E)-8-(2-hydroxypropan-2-yl)-5,11-dimethylcyclotetradeca-4,10-diene-1-carboxylic acid
PubChem CID23728900
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(4Z,8R,10E)-8-(2-hydroxypropan-2-yl)-5,11-dimethylcyclotetradeca-4,10-diene-1-carboxylic acid
SMILESC/C1=C/CCC(C(=O)O)CCC/C(C)=C/C[C@H](C(C)(C)O)CC1
InChIInChI=1S/C20H34O3/c1-15-7-5-9-17(19(21)22)10-6-8-16(2)12-14-18(13-11-15)20(3,4)23/h7,12,17-18,23H,5-6,8-11,13-14H2,1-4H3,(H,21,22)/b15-7-,16-12+/t17?,18-/m1/s1
InChIKeyQMCCXGZMRUVQKN-HTOZKJBLSA-N
XLogP5.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4Z,8R,10E)-8-(2-hydroxypropan-2-yl)-5,11-dimethylcyclotetradeca-4,10-diene-1-carboxylic acid with MolForge

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Related Compounds

2-[(3E,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]propan-2-ol
CID 101418223
2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-ol
CID 6443020
2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
CID 23186359
ethane;2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
CID 145316988
2-[4-(trideuteriomethyl)cyclohex-3-en-1-yl]propan-2-ol
CID 175869435
2-[(4E,10Z)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl]propan-2-ol
CID 177464486
2-(4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl)propan-2-ol
CID 71438233
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl cyclopropanecarboxylate
CID 134301831
4-tert-butyl-1-methylcyclohexene;ethane
CID 143859971
S-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate
CID 142090009
1-methyl-4-[(2-methylpropan-2-yl)oxy]cyclooctene
CID 68741216
(E,6R)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid
CID 143944061

Frequently Asked Questions

What is the IUPAC name of (4Z,8R,10E)-8-(2-hydroxypropan-2-yl)-5,11-dimethylcyclotetradeca-4,10-diene-1-carboxylic acid?
The IUPAC name of (4Z,8R,10E)-8-(2-hydroxypropan-2-yl)-5,11-dimethylcyclotetradeca-4,10-diene-1-carboxylic acid (CID 23728900) is (4Z,8R,10E)-8-(2-hydroxypropan-2-yl)-5,11-dimethylcyclotetradeca-4,10-diene-1-carboxylic acid.
What is the SMILES notation for (4Z,8R,10E)-8-(2-hydroxypropan-2-yl)-5,11-dimethylcyclotetradeca-4,10-diene-1-carboxylic acid?
The canonical SMILES for (4Z,8R,10E)-8-(2-hydroxypropan-2-yl)-5,11-dimethylcyclotetradeca-4,10-diene-1-carboxylic acid is C/C1=C/CCC(C(=O)O)CCC/C(C)=C/C[C@H](C(C)(C)O)CC1.
What is the InChIKey of (4Z,8R,10E)-8-(2-hydroxypropan-2-yl)-5,11-dimethylcyclotetradeca-4,10-diene-1-carboxylic acid?
The InChIKey is QMCCXGZMRUVQKN-HTOZKJBLSA-N. The full InChI is InChI=1S/C20H34O3/c1-15-7-5-9-17(19(21)22)10-6-8-16(2)12-14-18(13-11-15)20(3,4)23/h7,12,17-18,23H,5-6,8-11,13-14H2,1-4H3,(H,21,22)/b15-7-,16-12+/t17?,18-/m1/s1.
What are the key properties of (4Z,8R,10E)-8-(2-hydroxypropan-2-yl)-5,11-dimethylcyclotetradeca-4,10-diene-1-carboxylic acid?
(4Z,8R,10E)-8-(2-hydroxypropan-2-yl)-5,11-dimethylcyclotetradeca-4,10-diene-1-carboxylic acid has a molecular weight of 322.49 g/mol, XLogP of 5.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,8R,10E)-8-(2-hydroxypropan-2-yl)-5,11-dimethylcyclotetradeca-4,10-diene-1-carboxylic acid is sourced from PubChem (CID 23728900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).