2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene

C31H38O — CID 70264514

IUPAC2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
SMILESC=CCc1ccc2cc(-c3ccc(/C=C/CCCC(C)OCCCCC)cc3)ccc2c1
InChIInChI=1S/C31H38O/c1-4-6-10-22-32-25(3)12-8-7-9-13-26-14-17-28(18-15-26)30-21-20-29-23-27(11-5-2)16-19-31(29)24-30/h5,9,13-21,23-25H,2,4,6-8,10-12,22H2,1,3H3/b13-9+
InChIKeyMEMJCEOXENSADA-UKTHLTGXSA-N
MW426.64 g/mol
LogP9.01
Rot. Bonds13

About 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene

2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene (PubChem CID 70264514) has the molecular formula C31H38O and a molecular weight of 426.64 g/mol. Its IUPAC name is 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene.

Molecular Properties

Compound Name2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
PubChem CID70264514
Molecular FormulaC31H38O
Molecular Weight426.64 g/mol
Exact Mass426.29
IUPAC Name2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
SMILESC=CCc1ccc2cc(-c3ccc(/C=C/CCCC(C)OCCCCC)cc3)ccc2c1
InChIInChI=1S/C31H38O/c1-4-6-10-22-32-25(3)12-8-7-9-13-26-14-17-28(18-15-26)30-21-20-29-23-27(11-5-2)16-19-31(29)24-30/h5,9,13-21,23-25H,2,4,6-8,10-12,22H2,1,3H3/b13-9+
InChIKeyMEMJCEOXENSADA-UKTHLTGXSA-N
XLogP9.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 59.01
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

2-(6-pentoxyhept-1-enyl)-6-prop-2-enylnaphthalene
CID 70265220
2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
CID 70265121
1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene
CID 70263182
2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline
CID 70264415
2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene
CID 70265065
2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine
CID 70264469
2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene
CID 70260699
5-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(4-prop-2-enylphenyl)pyridine
CID 70263243
3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine
CID 70260677
2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-[(E)-6-pentoxyhept-1-enyl]pyridine
CID 70260749
2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene
CID 70264407
5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine
CID 70263998

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene?
The IUPAC name of 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene (CID 70264514) is 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene.
What is the SMILES notation for 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene?
The canonical SMILES for 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene is C=CCc1ccc2cc(-c3ccc(/C=C/CCCC(C)OCCCCC)cc3)ccc2c1.
What is the InChIKey of 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene?
The InChIKey is MEMJCEOXENSADA-UKTHLTGXSA-N. The full InChI is InChI=1S/C31H38O/c1-4-6-10-22-32-25(3)12-8-7-9-13-26-14-17-28(18-15-26)30-21-20-29-23-27(11-5-2)16-19-31(29)24-30/h5,9,13-21,23-25H,2,4,6-8,10-12,22H2,1,3H3/b13-9+.
What are the key properties of 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene?
2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene has a molecular weight of 426.64 g/mol, XLogP of 9.01, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene is sourced from PubChem (CID 70264514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).