[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid

C33H60O6 — CID 145386551

IUPAC[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid
SMILESC(=C/C1CCCC1)\CCCc1ccccc1.C/C=C\CCCC(=O)O.CC.CCOC(C)O.CCOC(C)O
InChIInChI=1S/C16H22.C7H12O2.2C4H10O2.C2H6/c1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16;1-2-3-4-5-6-7(8)9;2*1-3-6-4(2)5;1-2/h1,3-4,6,9-10,12,16H,2,5,7-8,11,13-14H2;2-3H,4-6H2,1H3,(H,8,9);2*4-5H,3H2,1-2H3;1-2H3/b12-6+;3-2-;;;
InChIKeyLWGWYJFWGBJDNJ-GVDMVZACSA-N
MW552.84 g/mol
LogP8.32
Rot. Bonds13

About [(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid

[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid (PubChem CID 145386551) has the molecular formula C33H60O6 and a molecular weight of 552.84 g/mol. Its IUPAC name is [(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid.

Molecular Properties

Compound Name[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid
PubChem CID145386551
Molecular FormulaC33H60O6
Molecular Weight552.84 g/mol
Exact Mass552.44
IUPAC Name[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid
SMILESC(=C/C1CCCC1)\CCCc1ccccc1.C/C=C\CCCC(=O)O.CC.CCOC(C)O.CCOC(C)O
InChIInChI=1S/C16H22.C7H12O2.2C4H10O2.C2H6/c1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16;1-2-3-4-5-6-7(8)9;2*1-3-6-4(2)5;1-2/h1,3-4,6,9-10,12,16H,2,5,7-8,11,13-14H2;2-3H,4-6H2,1H3,(H,8,9);2*4-5H,3H2,1-2H3;1-2H3/b12-6+;3-2-;;;
InChIKeyLWGWYJFWGBJDNJ-GVDMVZACSA-N
XLogP8.32
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.84
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z,7Z)-7-ethylidene-8,9-dimethylundec-2-ene;propane
CID 143889008
[(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate
CID 143896573
[(E)-5-cyclopentylpent-4-enyl]benzene;(Z)-N-ethylhept-5-enamide;tris(oxan-2-ol)
CID 145386549
but-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide
CID 143888993
(Z)-6-[2-(5-phenylpentyl)cyclopentyl]hex-5-enoic acid
CID 144709528
(Z)-N-ethylhept-5-enamide;2-[(E)-5-phenylpent-1-enyl]cyclopentan-1-ol
CID 144501828
(E)-7-cyclopentylhept-6-enoic acid
CID 20506982
(3S)-3-[(E)-4-[3-(ethoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;(Z)-hept-5-enoic acid
CID 142065219
4-(2-hydroxyphenyl)butanoic acid;[(E)-oct-1-en-6-ynyl]cyclopentane
CID 144555051
3-phenylpropyl (E)-3-cyclopentylprop-2-enoate
CID 10634969
[(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide
CID 164855443
(E)-7-cyclopentyl-2-ethoxyhept-6-enamide
CID 143582563

Frequently Asked Questions

What is the IUPAC name of [(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid?
The IUPAC name of [(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid (CID 145386551) is [(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid.
What is the SMILES notation for [(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid?
The canonical SMILES for [(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid is C(=C/C1CCCC1)\CCCc1ccccc1.C/C=C\CCCC(=O)O.CC.CCOC(C)O.CCOC(C)O.
What is the InChIKey of [(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid?
The InChIKey is LWGWYJFWGBJDNJ-GVDMVZACSA-N. The full InChI is InChI=1S/C16H22.C7H12O2.2C4H10O2.C2H6/c1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16;1-2-3-4-5-6-7(8)9;2*1-3-6-4(2)5;1-2/h1,3-4,6,9-10,12,16H,2,5,7-8,11,13-14H2;2-3H,4-6H2,1H3,(H,8,9);2*4-5H,3H2,1-2H3;1-2H3/b12-6+;3-2-;;;.
What are the key properties of [(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid?
[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid has a molecular weight of 552.84 g/mol, XLogP of 8.32, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid is sourced from PubChem (CID 145386551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).