1-(3-methylundecyl)-3-nonadec-1-enylbenzene

C37H66 — CID 173180950

IUPAC1-(3-methylundecyl)-3-nonadec-1-enylbenzene
SMILESCCCCCCCCCCCCCCCCCC=Cc1cccc(CCC(C)CCCCCCCC)c1
InChIInChI=1S/C37H66/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-24-26-29-36-30-27-31-37(34-36)33-32-35(3)28-25-23-11-9-7-5-2/h26-27,29-31,34-35H,4-25,28,32-33H2,1-3H3
InChIKeyHZHNSFAEGJISIF-UHFFFAOYSA-N
MW510.94 g/mol
LogP13.28
Rot. Bonds27

About 1-(3-methylundecyl)-3-nonadec-1-enylbenzene

1-(3-methylundecyl)-3-nonadec-1-enylbenzene (PubChem CID 173180950) has the molecular formula C37H66 and a molecular weight of 510.94 g/mol. Its IUPAC name is 1-(3-methylundecyl)-3-nonadec-1-enylbenzene.

Molecular Properties

Compound Name1-(3-methylundecyl)-3-nonadec-1-enylbenzene
PubChem CID173180950
Molecular FormulaC37H66
Molecular Weight510.94 g/mol
Exact Mass510.52
IUPAC Name1-(3-methylundecyl)-3-nonadec-1-enylbenzene
SMILESCCCCCCCCCCCCCCCCCC=Cc1cccc(CCC(C)CCCCCCCC)c1
InChIInChI=1S/C37H66/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-24-26-29-36-30-27-31-37(34-36)33-32-35(3)28-25-23-11-9-7-5-2/h26-27,29-31,34-35H,4-25,28,32-33H2,1-3H3
InChIKeyHZHNSFAEGJISIF-UHFFFAOYSA-N
XLogP13.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.94
LogP ≤ 513.28
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

[3-[(E)-oct-1-enyl]phenyl]methanol
CID 11298937
(2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid
CID 141454583
[(E)-octadec-1-enyl]benzene
CID 22722345
(E)-13-methyltetracos-6-ene
CID 173194183
12-methylicos-6-ene
CID 91498266
11-methylheptadec-6-ene
CID 91113943
(Z)-14-methyltricos-9-ene
CID 15730850
3-[(E)-dec-1-enyl]benzoic acid
CID 14233876
1-phenylheptadec-1-en-6-amine;hydrochloride
CID 173236417
(E)-N-ethyl-4-(3-propylphenyl)but-3-en-1-amine
CID 116546326
6-bromododec-1-enylbenzene
CID 158445223
3-[(1E,4E)-pentadeca-1,4-dienyl]phenol
CID 101292637

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylundecyl)-3-nonadec-1-enylbenzene?
The IUPAC name of 1-(3-methylundecyl)-3-nonadec-1-enylbenzene (CID 173180950) is 1-(3-methylundecyl)-3-nonadec-1-enylbenzene.
What is the SMILES notation for 1-(3-methylundecyl)-3-nonadec-1-enylbenzene?
The canonical SMILES for 1-(3-methylundecyl)-3-nonadec-1-enylbenzene is CCCCCCCCCCCCCCCCCC=Cc1cccc(CCC(C)CCCCCCCC)c1.
What is the InChIKey of 1-(3-methylundecyl)-3-nonadec-1-enylbenzene?
The InChIKey is HZHNSFAEGJISIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-24-26-29-36-30-27-31-37(34-36)33-32-35(3)28-25-23-11-9-7-5-2/h26-27,29-31,34-35H,4-25,28,32-33H2,1-3H3.
What are the key properties of 1-(3-methylundecyl)-3-nonadec-1-enylbenzene?
1-(3-methylundecyl)-3-nonadec-1-enylbenzene has a molecular weight of 510.94 g/mol, XLogP of 13.28, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylundecyl)-3-nonadec-1-enylbenzene is sourced from PubChem (CID 173180950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).