1-methylnaphthalene;[(E)-pent-1-enyl]benzene;pentylbenzene

C33H40 — CID 159111653

IUPAC1-methylnaphthalene;[(E)-pent-1-enyl]benzene;pentylbenzene
SMILESCCC/C=C/c1ccccc1.CCCCCc1ccccc1.Cc1cccc2ccccc12
InChIInChI=1S/C11H10.C11H16.C11H14/c1-9-5-4-7-10-6-2-3-8-11(9)10;2*1-2-3-5-8-11-9-6-4-7-10-11/h2-8H,1H3;4,6-7,9-10H,2-3,5,8H2,1H3;4-10H,2-3H2,1H3/b;;8-5+
InChIKeyKEOPHTJYLACMCM-HVUPXCECSA-N
MW436.68 g/mol
LogP10.07
Rot. Bonds7

About 1-methylnaphthalene;[(E)-pent-1-enyl]benzene;pentylbenzene

1-methylnaphthalene;[(E)-pent-1-enyl]benzene;pentylbenzene (PubChem CID 159111653) has the molecular formula C33H40 and a molecular weight of 436.68 g/mol. Its IUPAC name is 1-methylnaphthalene;[(E)-pent-1-enyl]benzene;pentylbenzene.

Molecular Properties

Compound Name1-methylnaphthalene;[(E)-pent-1-enyl]benzene;pentylbenzene
PubChem CID159111653
Molecular FormulaC33H40
Molecular Weight436.68 g/mol
Exact Mass436.31
IUPAC Name1-methylnaphthalene;[(E)-pent-1-enyl]benzene;pentylbenzene
SMILESCCC/C=C/c1ccccc1.CCCCCc1ccccc1.Cc1cccc2ccccc12
InChIInChI=1S/C11H10.C11H16.C11H14/c1-9-5-4-7-10-6-2-3-8-11(9)10;2*1-2-3-5-8-11-9-6-4-7-10-11/h2-8H,1H3;4,6-7,9-10H,2-3,5,8H2,1H3;4-10H,2-3H2,1H3/b;;8-5+
InChIKeyKEOPHTJYLACMCM-HVUPXCECSA-N
XLogP10.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methylnaphthalene;stilbene
CID 173370087
ethane;[(E)-pent-1-enyl]benzene
CID 143265687
1-butyl-4-[(E)-2-phenylethenyl]benzene
CID 100931442
[(E)-octadec-1-enyl]benzene
CID 22722345
1-decyl-4-hept-1-enylbenzene
CID 173045869
nonadec-10-enylbenzene
CID 54264053
[(Z)-heptadec-10-enyl]benzene
CID 175397737
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347

Frequently Asked Questions

What is the IUPAC name of 1-methylnaphthalene;[(E)-pent-1-enyl]benzene;pentylbenzene?
The IUPAC name of 1-methylnaphthalene;[(E)-pent-1-enyl]benzene;pentylbenzene (CID 159111653) is 1-methylnaphthalene;[(E)-pent-1-enyl]benzene;pentylbenzene.
What is the SMILES notation for 1-methylnaphthalene;[(E)-pent-1-enyl]benzene;pentylbenzene?
The canonical SMILES for 1-methylnaphthalene;[(E)-pent-1-enyl]benzene;pentylbenzene is CCC/C=C/c1ccccc1.CCCCCc1ccccc1.Cc1cccc2ccccc12.
What is the InChIKey of 1-methylnaphthalene;[(E)-pent-1-enyl]benzene;pentylbenzene?
The InChIKey is KEOPHTJYLACMCM-HVUPXCECSA-N. The full InChI is InChI=1S/C11H10.C11H16.C11H14/c1-9-5-4-7-10-6-2-3-8-11(9)10;2*1-2-3-5-8-11-9-6-4-7-10-11/h2-8H,1H3;4,6-7,9-10H,2-3,5,8H2,1H3;4-10H,2-3H2,1H3/b;;8-5+.
What are the key properties of 1-methylnaphthalene;[(E)-pent-1-enyl]benzene;pentylbenzene?
1-methylnaphthalene;[(E)-pent-1-enyl]benzene;pentylbenzene has a molecular weight of 436.68 g/mol, XLogP of 10.07, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylnaphthalene;[(E)-pent-1-enyl]benzene;pentylbenzene is sourced from PubChem (CID 159111653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).