cis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one

C18H24O2 — CID 7064759

IUPACcis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCOc1ccc(C=C2C(=O)[C@@H](C(C)C)CC[C@H]2C)cc1
InChIInChI=1S/C18H24O2/c1-12(2)16-10-5-13(3)17(18(16)19)11-14-6-8-15(20-4)9-7-14/h6-9,11-13,16H,5,10H2,1-4H3/t13-,16-/m1/s1
InChIKeyQSTJFIAMUAVWAO-CZUORRHYSA-N
MW272.39 g/mol
LogP4.35
Rot. Bonds3

About cis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one

cis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one (PubChem CID 7064759) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is cis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
PubChem CID7064759
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Namecis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCOc1ccc(C=C2C(=O)[C@@H](C(C)C)CC[C@H]2C)cc1
InChIInChI=1S/C18H24O2/c1-12(2)16-10-5-13(3)17(18(16)19)11-14-6-8-15(20-4)9-7-14/h6-9,11-13,16H,5,10H2,1-4H3/t13-,16-/m1/s1
InChIKeyQSTJFIAMUAVWAO-CZUORRHYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(3S,6R)-2-[(4-hydroxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 8831264
cis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 7065373
(6R)-3-methyl-2-[(4-phenylphenyl)methylidene]-6-propan-2-ylcyclohexan-1-one
CID 67524387
(2Z)-3-methyl-2-[(4-phenylphenyl)methylidene]-6-propan-2-ylcyclohexan-1-one
CID 6393932
4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid
CID 8831304
4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate
CID 8831358
[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate
CID 59034791
2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 72637375
(2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 12627275
(5R,6Z)-6-[(4-methoxyphenyl)methylidene]-5-methyl-2-propan-2-ylcyclohexen-1-ol
CID 5456903
(1R,2E,5S)-2-[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 11425391
3-ethyl-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one
CID 68642942

Frequently Asked Questions

What is the IUPAC name of cis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one?
The IUPAC name of cis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one (CID 7064759) is cis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for cis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one?
The canonical SMILES for cis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one is COc1ccc(C=C2C(=O)[C@@H](C(C)C)CC[C@H]2C)cc1.
What is the InChIKey of cis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one?
The InChIKey is QSTJFIAMUAVWAO-CZUORRHYSA-N. The full InChI is InChI=1S/C18H24O2/c1-12(2)16-10-5-13(3)17(18(16)19)11-14-6-8-15(20-4)9-7-14/h6-9,11-13,16H,5,10H2,1-4H3/t13-,16-/m1/s1.
What are the key properties of cis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one?
cis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one has a molecular weight of 272.39 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 7064759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).