[1-hydroxy-2-[(6R)-3-(1-hydroxy-2-methylheptan-2-yl)-1,6-dimethylcyclohex-2-en-1-yl]ethylidene]oxidanium

C18H33O3+ — CID 134972573

IUPAC[1-hydroxy-2-[(6R)-3-(1-hydroxy-2-methylheptan-2-yl)-1,6-dimethylcyclohex-2-en-1-yl]ethylidene]oxidanium
SMILES[H]/[O+]=C(\O)CC1(C)C=C(C(C)(CO)CCCCC)CC[C@H]1C
InChIInChI=1S/C18H32O3/c1-5-6-7-10-17(3,13-19)15-9-8-14(2)18(4,11-15)12-16(20)21/h11,14,19H,5-10,12-13H2,1-4H3,(H,20,21)/p+1/t14-,17?,18?/m1/s1
InChIKeyQFOHKTKNODLJHF-RWBZWWBESA-O
MW297.46 g/mol
LogP4.38
Rot. Bonds8

About [1-hydroxy-2-[(6R)-3-(1-hydroxy-2-methylheptan-2-yl)-1,6-dimethylcyclohex-2-en-1-yl]ethylidene]oxidanium

[1-hydroxy-2-[(6R)-3-(1-hydroxy-2-methylheptan-2-yl)-1,6-dimethylcyclohex-2-en-1-yl]ethylidene]oxidanium (PubChem CID 134972573) has the molecular formula C18H33O3+ and a molecular weight of 297.46 g/mol. Its IUPAC name is [1-hydroxy-2-[(6R)-3-(1-hydroxy-2-methylheptan-2-yl)-1,6-dimethylcyclohex-2-en-1-yl]ethylidene]oxidanium.

Molecular Properties

Compound Name[1-hydroxy-2-[(6R)-3-(1-hydroxy-2-methylheptan-2-yl)-1,6-dimethylcyclohex-2-en-1-yl]ethylidene]oxidanium
PubChem CID134972573
Molecular FormulaC18H33O3+
Molecular Weight297.46 g/mol
Exact Mass297.24
IUPAC Name[1-hydroxy-2-[(6R)-3-(1-hydroxy-2-methylheptan-2-yl)-1,6-dimethylcyclohex-2-en-1-yl]ethylidene]oxidanium
SMILES[H]/[O+]=C(\O)CC1(C)C=C(C(C)(CO)CCCCC)CC[C@H]1C
InChIInChI=1S/C18H32O3/c1-5-6-7-10-17(3,13-19)15-9-8-14(2)18(4,11-15)12-16(20)21/h11,14,19H,5-10,12-13H2,1-4H3,(H,20,21)/p+1/t14-,17?,18?/m1/s1
InChIKeyQFOHKTKNODLJHF-RWBZWWBESA-O
XLogP4.38
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid
CID 62117
Dilinoleic acid
CID 232568
Cyclocarboxypropyloleic acid
CID 105841
Potassium acrylinoleate
CID 23668641
Labd-7-en-15-oic acid
CID 602730
Sodium 5-carboxy-4-hexylcyclohex-2-ene-1-octanoate
CID 23668642
21,22-Bisseco-4(23),7,14(27),22(29)-onoceratetraene-3,21-dioic acid
CID 15560072
Callicarpic Acid A
CID 25243667
Lansic acid
CID 21635003
(3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 22217624
Alpha-(4-isobutyl(cyclohexen-1-yl))propionic acid
CID 118107
1-Cyclohexeneacetic acid, alpha-ethyl-4-isobutyl-, dl-
CID 118108

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-[(6R)-3-(1-hydroxy-2-methylheptan-2-yl)-1,6-dimethylcyclohex-2-en-1-yl]ethylidene]oxidanium?
The IUPAC name of [1-hydroxy-2-[(6R)-3-(1-hydroxy-2-methylheptan-2-yl)-1,6-dimethylcyclohex-2-en-1-yl]ethylidene]oxidanium (CID 134972573) is [1-hydroxy-2-[(6R)-3-(1-hydroxy-2-methylheptan-2-yl)-1,6-dimethylcyclohex-2-en-1-yl]ethylidene]oxidanium.
What is the SMILES notation for [1-hydroxy-2-[(6R)-3-(1-hydroxy-2-methylheptan-2-yl)-1,6-dimethylcyclohex-2-en-1-yl]ethylidene]oxidanium?
The canonical SMILES for [1-hydroxy-2-[(6R)-3-(1-hydroxy-2-methylheptan-2-yl)-1,6-dimethylcyclohex-2-en-1-yl]ethylidene]oxidanium is [H]/[O+]=C(\O)CC1(C)C=C(C(C)(CO)CCCCC)CC[C@H]1C.
What is the InChIKey of [1-hydroxy-2-[(6R)-3-(1-hydroxy-2-methylheptan-2-yl)-1,6-dimethylcyclohex-2-en-1-yl]ethylidene]oxidanium?
The InChIKey is QFOHKTKNODLJHF-RWBZWWBESA-O. The full InChI is InChI=1S/C18H32O3/c1-5-6-7-10-17(3,13-19)15-9-8-14(2)18(4,11-15)12-16(20)21/h11,14,19H,5-10,12-13H2,1-4H3,(H,20,21)/p+1/t14-,17?,18?/m1/s1.
What are the key properties of [1-hydroxy-2-[(6R)-3-(1-hydroxy-2-methylheptan-2-yl)-1,6-dimethylcyclohex-2-en-1-yl]ethylidene]oxidanium?
[1-hydroxy-2-[(6R)-3-(1-hydroxy-2-methylheptan-2-yl)-1,6-dimethylcyclohex-2-en-1-yl]ethylidene]oxidanium has a molecular weight of 297.46 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-[(6R)-3-(1-hydroxy-2-methylheptan-2-yl)-1,6-dimethylcyclohex-2-en-1-yl]ethylidene]oxidanium is sourced from PubChem (CID 134972573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).