1-[(E)-but-2-en-2-yl]-1-phenylcycloheptane;ethane;(Z)-prop-1-ene-1,2-diol

C22H36O2 — CID 143134277

IUPAC1-[(E)-but-2-en-2-yl]-1-phenylcycloheptane;ethane;(Z)-prop-1-ene-1,2-diol
SMILESC/C(O)=C/O.C/C=C(\C)C1(c2ccccc2)CCCCCC1.CC
InChIInChI=1S/C17H24.C3H6O2.C2H6/c1-3-15(2)17(13-9-4-5-10-14-17)16-11-7-6-8-12-16;1-3(5)2-4;1-2/h3,6-8,11-12H,4-5,9-10,13-14H2,1-2H3;2,4-5H,1H3;1-2H3/b15-3+;3-2-;
InChIKeyVWFFHALWQPBZNE-HYULKQSVSA-N
MW332.53 g/mol
LogP7.23
Rot. Bonds2

About 1-[(E)-but-2-en-2-yl]-1-phenylcycloheptane;ethane;(Z)-prop-1-ene-1,2-diol

1-[(E)-but-2-en-2-yl]-1-phenylcycloheptane;ethane;(Z)-prop-1-ene-1,2-diol (PubChem CID 143134277) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 1-[(E)-but-2-en-2-yl]-1-phenylcycloheptane;ethane;(Z)-prop-1-ene-1,2-diol.

Molecular Properties

Compound Name1-[(E)-but-2-en-2-yl]-1-phenylcycloheptane;ethane;(Z)-prop-1-ene-1,2-diol
PubChem CID143134277
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name1-[(E)-but-2-en-2-yl]-1-phenylcycloheptane;ethane;(Z)-prop-1-ene-1,2-diol
SMILESC/C(O)=C/O.C/C=C(\C)C1(c2ccccc2)CCCCCC1.CC
InChIInChI=1S/C17H24.C3H6O2.C2H6/c1-3-15(2)17(13-9-4-5-10-14-17)16-11-7-6-8-12-16;1-3(5)2-4;1-2/h3,6-8,11-12H,4-5,9-10,13-14H2,1-2H3;2,4-5H,1H3;1-2H3/b15-3+;3-2-;
InChIKeyVWFFHALWQPBZNE-HYULKQSVSA-N
XLogP7.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-5-(1-phenylcyclohexyl)hepta-1,3,5-trien-2-ol
CID 143461732
(2E,4E)-5-[1-(3-fluorophenyl)cyclohexyl]hexa-2,4-dien-2-ol
CID 143134266
ethane;1-phenylcyclohexan-1-ol
CID 144640846
ethane;methanol;(1-phenylcyclohexyl)benzene
CID 91580542
2-imino-1-(1-phenylcyclohexyl)ethanone
CID 90858515
N,N-diethyl-2-(1-phenylcycloheptyl)prop-2-en-1-amine
CID 130330510
3-(dimethylamino)-1-(1-phenylcyclohexyl)prop-2-en-1-one
CID 68911149
N-ethyl-1-phenylcyclopentane-1-carboxamide
CID 778764
1-(1-phenylcyclobutyl)ethanimine
CID 58488751
1-(1-phenylcyclopentyl)propan-1-one
CID 63080096
2-methoxy-1-(1-phenylcyclohexyl)ethanone
CID 79567283
1-phenylcyclopentane-1-carboxamide;dihydrochloride
CID 142770378

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-en-2-yl]-1-phenylcycloheptane;ethane;(Z)-prop-1-ene-1,2-diol?
The IUPAC name of 1-[(E)-but-2-en-2-yl]-1-phenylcycloheptane;ethane;(Z)-prop-1-ene-1,2-diol (CID 143134277) is 1-[(E)-but-2-en-2-yl]-1-phenylcycloheptane;ethane;(Z)-prop-1-ene-1,2-diol.
What is the SMILES notation for 1-[(E)-but-2-en-2-yl]-1-phenylcycloheptane;ethane;(Z)-prop-1-ene-1,2-diol?
The canonical SMILES for 1-[(E)-but-2-en-2-yl]-1-phenylcycloheptane;ethane;(Z)-prop-1-ene-1,2-diol is C/C(O)=C/O.C/C=C(\C)C1(c2ccccc2)CCCCCC1.CC.
What is the InChIKey of 1-[(E)-but-2-en-2-yl]-1-phenylcycloheptane;ethane;(Z)-prop-1-ene-1,2-diol?
The InChIKey is VWFFHALWQPBZNE-HYULKQSVSA-N. The full InChI is InChI=1S/C17H24.C3H6O2.C2H6/c1-3-15(2)17(13-9-4-5-10-14-17)16-11-7-6-8-12-16;1-3(5)2-4;1-2/h3,6-8,11-12H,4-5,9-10,13-14H2,1-2H3;2,4-5H,1H3;1-2H3/b15-3+;3-2-;.
What are the key properties of 1-[(E)-but-2-en-2-yl]-1-phenylcycloheptane;ethane;(Z)-prop-1-ene-1,2-diol?
1-[(E)-but-2-en-2-yl]-1-phenylcycloheptane;ethane;(Z)-prop-1-ene-1,2-diol has a molecular weight of 332.53 g/mol, XLogP of 7.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-en-2-yl]-1-phenylcycloheptane;ethane;(Z)-prop-1-ene-1,2-diol is sourced from PubChem (CID 143134277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).