4-[(E)-2-acetylhept-1-enyl]cyclohexa-1,5-diene-1-carbonitrile;ethane;4-methyl-5-pentyloxolan-2-one

C28H45NO3 — CID 145480810

IUPAC4-[(E)-2-acetylhept-1-enyl]cyclohexa-1,5-diene-1-carbonitrile;ethane;4-methyl-5-pentyloxolan-2-one
SMILESCC.CCCCC/C(=C\C1C=CC(C#N)=CC1)C(C)=O.CCCCCC1OC(=O)CC1C
InChIInChI=1S/C16H21NO.C10H18O2.C2H6/c1-3-4-5-6-16(13(2)18)11-14-7-9-15(12-17)10-8-14;1-3-4-5-6-9-8(2)7-10(11)12-9;1-2/h7,9-11,14H,3-6,8H2,1-2H3;8-9H,3-7H2,1-2H3;1-2H3/b16-11+;;
InChIKeyLSCDVVMGIDJDRJ-RPVSWQTKSA-N
MW443.67 g/mol
LogP7.65
Rot. Bonds10

About 4-[(E)-2-acetylhept-1-enyl]cyclohexa-1,5-diene-1-carbonitrile;ethane;4-methyl-5-pentyloxolan-2-one

4-[(E)-2-acetylhept-1-enyl]cyclohexa-1,5-diene-1-carbonitrile;ethane;4-methyl-5-pentyloxolan-2-one (PubChem CID 145480810) has the molecular formula C28H45NO3 and a molecular weight of 443.67 g/mol. Its IUPAC name is 4-[(E)-2-acetylhept-1-enyl]cyclohexa-1,5-diene-1-carbonitrile;ethane;4-methyl-5-pentyloxolan-2-one.

Molecular Properties

Compound Name4-[(E)-2-acetylhept-1-enyl]cyclohexa-1,5-diene-1-carbonitrile;ethane;4-methyl-5-pentyloxolan-2-one
PubChem CID145480810
Molecular FormulaC28H45NO3
Molecular Weight443.67 g/mol
Exact Mass443.34
IUPAC Name4-[(E)-2-acetylhept-1-enyl]cyclohexa-1,5-diene-1-carbonitrile;ethane;4-methyl-5-pentyloxolan-2-one
SMILESCC.CCCCC/C(=C\C1C=CC(C#N)=CC1)C(C)=O.CCCCCC1OC(=O)CC1C
InChIInChI=1S/C16H21NO.C10H18O2.C2H6/c1-3-4-5-6-16(13(2)18)11-14-7-9-15(12-17)10-8-14;1-3-4-5-6-9-8(2)7-10(11)12-9;1-2/h7,9-11,14H,3-6,8H2,1-2H3;8-9H,3-7H2,1-2H3;1-2H3/b16-11+;;
InChIKeyLSCDVVMGIDJDRJ-RPVSWQTKSA-N
XLogP7.65
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.67
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-heptylcyclohexa-1,5-diene-1-carbonitrile
CID 90815913
(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one
CID 102399491
5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one
CID 164873701
2-octyl-5-oxooxolane-3-carboxylic acid
CID 141157578
butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione
CID 170769406
(4S,5S)-5-(2-hydroxyethyl)-4-methyloxolan-2-one
CID 131131118
6-hexyl-5-methyloxan-2-one
CID 72789677
5-methyl-6-nonyloxan-2-one
CID 177459233
(4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one
CID 11402416
[(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate
CID 100952681
3-(cyclobutylmethylidene)octan-2-one
CID 68528900
(4R,5R)-4-methyl-5-(3-methylbut-2-enyl)oxolan-2-one
CID 13367846

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-acetylhept-1-enyl]cyclohexa-1,5-diene-1-carbonitrile;ethane;4-methyl-5-pentyloxolan-2-one?
The IUPAC name of 4-[(E)-2-acetylhept-1-enyl]cyclohexa-1,5-diene-1-carbonitrile;ethane;4-methyl-5-pentyloxolan-2-one (CID 145480810) is 4-[(E)-2-acetylhept-1-enyl]cyclohexa-1,5-diene-1-carbonitrile;ethane;4-methyl-5-pentyloxolan-2-one.
What is the SMILES notation for 4-[(E)-2-acetylhept-1-enyl]cyclohexa-1,5-diene-1-carbonitrile;ethane;4-methyl-5-pentyloxolan-2-one?
The canonical SMILES for 4-[(E)-2-acetylhept-1-enyl]cyclohexa-1,5-diene-1-carbonitrile;ethane;4-methyl-5-pentyloxolan-2-one is CC.CCCCC/C(=C\C1C=CC(C#N)=CC1)C(C)=O.CCCCCC1OC(=O)CC1C.
What is the InChIKey of 4-[(E)-2-acetylhept-1-enyl]cyclohexa-1,5-diene-1-carbonitrile;ethane;4-methyl-5-pentyloxolan-2-one?
The InChIKey is LSCDVVMGIDJDRJ-RPVSWQTKSA-N. The full InChI is InChI=1S/C16H21NO.C10H18O2.C2H6/c1-3-4-5-6-16(13(2)18)11-14-7-9-15(12-17)10-8-14;1-3-4-5-6-9-8(2)7-10(11)12-9;1-2/h7,9-11,14H,3-6,8H2,1-2H3;8-9H,3-7H2,1-2H3;1-2H3/b16-11+;;.
What are the key properties of 4-[(E)-2-acetylhept-1-enyl]cyclohexa-1,5-diene-1-carbonitrile;ethane;4-methyl-5-pentyloxolan-2-one?
4-[(E)-2-acetylhept-1-enyl]cyclohexa-1,5-diene-1-carbonitrile;ethane;4-methyl-5-pentyloxolan-2-one has a molecular weight of 443.67 g/mol, XLogP of 7.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-acetylhept-1-enyl]cyclohexa-1,5-diene-1-carbonitrile;ethane;4-methyl-5-pentyloxolan-2-one is sourced from PubChem (CID 145480810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).