(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane

C21H38O — CID 142894478

IUPAC(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane
SMILESCC/C=C/C1CCC(=O)[C@@H]1C/C=C\CCCC.CCCCC
InChIInChI=1S/C16H26O.C5H12/c1-3-5-7-8-9-11-15-14(10-6-4-2)12-13-16(15)17;1-3-5-4-2/h6,8-10,14-15H,3-5,7,11-13H2,1-2H3;3-5H2,1-2H3/b9-8-,10-6+;/t14?,15-;/m1./s1
InChIKeyNSEWTTLFJILITL-DOXWFLNJSA-N
MW306.53 g/mol
LogP6.88
Rot. Bonds9

About (2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane

(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane (PubChem CID 142894478) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is (2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane.

Molecular Properties

Compound Name(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane
PubChem CID142894478
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane
SMILESCC/C=C/C1CCC(=O)[C@@H]1C/C=C\CCCC.CCCCC
InChIInChI=1S/C16H26O.C5H12/c1-3-5-7-8-9-11-15-14(10-6-4-2)12-13-16(15)17;1-3-5-4-2/h6,8-10,14-15H,3-5,7,11-13H2,1-2H3;3-5H2,1-2H3/b9-8-,10-6+;/t14?,15-;/m1./s1
InChIKeyNSEWTTLFJILITL-DOXWFLNJSA-N
XLogP6.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one
CID 57322756
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
(Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile
CID 142894485
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
(E)-7-[2-oxo-5-[(E)-3-oxodec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21403675
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57058496
(2R)-2-[(Z)-hept-2-enyl]-1-methylidene-3-[(E)-oct-1-enyl]cyclopentane
CID 142894494
(Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal
CID 173421690
6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
CID 54240901
7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 57217500
(E)-7-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403799

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane?
The IUPAC name of (2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane (CID 142894478) is (2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane.
What is the SMILES notation for (2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane?
The canonical SMILES for (2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane is CC/C=C/C1CCC(=O)[C@@H]1C/C=C\CCCC.CCCCC.
What is the InChIKey of (2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane?
The InChIKey is NSEWTTLFJILITL-DOXWFLNJSA-N. The full InChI is InChI=1S/C16H26O.C5H12/c1-3-5-7-8-9-11-15-14(10-6-4-2)12-13-16(15)17;1-3-5-4-2/h6,8-10,14-15H,3-5,7,11-13H2,1-2H3;3-5H2,1-2H3/b9-8-,10-6+;/t14?,15-;/m1./s1.
What are the key properties of (2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane?
(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane has a molecular weight of 306.53 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane is sourced from PubChem (CID 142894478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).