(E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enal

C15H24O2 — CID 162891245

IUPAC(E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enal
SMILESCC1=C[C@H](O)[C@H]([C@H](C)CC/C=C(\C)C=O)CC1
InChIInChI=1S/C15H24O2/c1-11-7-8-14(15(17)9-11)13(3)6-4-5-12(2)10-16/h5,9-10,13-15,17H,4,6-8H2,1-3H3/b12-5+/t13-,14+,15+/m1/s1
InChIKeyLOASZGGVHRACQA-HRSPRXKWSA-N
MW236.35 g/mol
LogP3.27
Rot. Bonds5

About (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enal

(E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enal (PubChem CID 162891245) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enal.

Molecular Properties

Compound Name(E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enal
PubChem CID162891245
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enal
SMILESCC1=C[C@H](O)[C@H]([C@H](C)CC/C=C(\C)C=O)CC1
InChIInChI=1S/C15H24O2/c1-11-7-8-14(15(17)9-11)13(3)6-4-5-12(2)10-16/h5,9-10,13-15,17H,4,6-8H2,1-3H3/b12-5+/t13-,14+,15+/m1/s1
InChIKeyLOASZGGVHRACQA-HRSPRXKWSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429209
(3R,6R)-hydroxy-alpha-ionone
CID 10889124
Volvalerenal D
CID 46938444
cis-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429208
5-Hydroxy-p-menth-6-en-2-one
CID 14106048
3-Hydroxy-alpha-ionone
CID 11344809
rac all-trans 4-Hydroxy Retinal
CID 6029647
3-Hydroxy-p-mentha-1,8-dien-7-al
CID 85247137
3-Hydroxy-8'-apo-epsilon-caroten-8'-al
CID 131752080
(3S,4S)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde
CID 9989621
2-Cyclohexen-1-one, 4-hydroxy-2-methyl-5-(1-methylethyl)-, (4R,5S)-rel-
CID 44234541
(4R,5R)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 15939501

Frequently Asked Questions

What is the IUPAC name of (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enal?
The IUPAC name of (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enal (CID 162891245) is (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enal.
What is the SMILES notation for (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enal?
The canonical SMILES for (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enal is CC1=C[C@H](O)[C@H]([C@H](C)CC/C=C(\C)C=O)CC1.
What is the InChIKey of (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enal?
The InChIKey is LOASZGGVHRACQA-HRSPRXKWSA-N. The full InChI is InChI=1S/C15H24O2/c1-11-7-8-14(15(17)9-11)13(3)6-4-5-12(2)10-16/h5,9-10,13-15,17H,4,6-8H2,1-3H3/b12-5+/t13-,14+,15+/m1/s1.
What are the key properties of (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enal?
(E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enal has a molecular weight of 236.35 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enal is sourced from PubChem (CID 162891245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).