trans-(2R,3S)-2-[(E,1R)-2-ethyl-1-hydroxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexan-1-one

C19H32O2 — CID 89160645

IUPACtrans-(2R,3S)-2-[(E,1R)-2-ethyl-1-hydroxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@@H]1CCCC(=O)[C@H]1[C@H](O)C(CC)C/C=C/C(C)C
InChIInChI=1S/C19H32O2/c1-5-9-16-12-8-13-17(20)18(16)19(21)15(6-2)11-7-10-14(3)4/h5,7,10,14-16,18-19,21H,1,6,8-9,11-13H2,2-4H3/b10-7+/t15?,16-,18+,19-/m1/s1
InChIKeyHXSUVQRRTVIDHF-HKNFBIOBSA-N
MW292.46 g/mol
LogP4.54
Rot. Bonds8

About trans-(2R,3S)-2-[(E,1R)-2-ethyl-1-hydroxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexan-1-one

trans-(2R,3S)-2-[(E,1R)-2-ethyl-1-hydroxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexan-1-one (PubChem CID 89160645) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is trans-(2R,3S)-2-[(E,1R)-2-ethyl-1-hydroxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-2-[(E,1R)-2-ethyl-1-hydroxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexan-1-one
PubChem CID89160645
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Nametrans-(2R,3S)-2-[(E,1R)-2-ethyl-1-hydroxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@@H]1CCCC(=O)[C@H]1[C@H](O)C(CC)C/C=C/C(C)C
InChIInChI=1S/C19H32O2/c1-5-9-16-12-8-13-17(20)18(16)19(21)15(6-2)11-7-10-14(3)4/h5,7,10,14-16,18-19,21H,1,6,8-9,11-13H2,2-4H3/b10-7+/t15?,16-,18+,19-/m1/s1
InChIKeyHXSUVQRRTVIDHF-HKNFBIOBSA-N
XLogP4.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-2-[(E,1R)-2-ethyl-1-hydroxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexan-1-one?
The IUPAC name of trans-(2R,3S)-2-[(E,1R)-2-ethyl-1-hydroxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexan-1-one (CID 89160645) is trans-(2R,3S)-2-[(E,1R)-2-ethyl-1-hydroxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,3S)-2-[(E,1R)-2-ethyl-1-hydroxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexan-1-one?
The canonical SMILES for trans-(2R,3S)-2-[(E,1R)-2-ethyl-1-hydroxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexan-1-one is C=CC[C@@H]1CCCC(=O)[C@H]1[C@H](O)C(CC)C/C=C/C(C)C.
What is the InChIKey of trans-(2R,3S)-2-[(E,1R)-2-ethyl-1-hydroxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexan-1-one?
The InChIKey is HXSUVQRRTVIDHF-HKNFBIOBSA-N. The full InChI is InChI=1S/C19H32O2/c1-5-9-16-12-8-13-17(20)18(16)19(21)15(6-2)11-7-10-14(3)4/h5,7,10,14-16,18-19,21H,1,6,8-9,11-13H2,2-4H3/b10-7+/t15?,16-,18+,19-/m1/s1.
What are the key properties of trans-(2R,3S)-2-[(E,1R)-2-ethyl-1-hydroxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexan-1-one?
trans-(2R,3S)-2-[(E,1R)-2-ethyl-1-hydroxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexan-1-one has a molecular weight of 292.46 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-2-[(E,1R)-2-ethyl-1-hydroxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 89160645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).