(2-methyl-1-pentadecoxyprop-2-enyl)benzene

C25H42O — CID 139672728

IUPAC(2-methyl-1-pentadecoxyprop-2-enyl)benzene
SMILESC=C(C)C(OCCCCCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C25H42O/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26-25(23(2)3)24-20-17-16-18-21-24/h16-18,20-21,25H,2,4-15,19,22H2,1,3H3
InChIKeyFYTTWOIFBCXLPN-UHFFFAOYSA-N
MW358.61 g/mol
LogP8.41
Rot. Bonds17

About (2-methyl-1-pentadecoxyprop-2-enyl)benzene

(2-methyl-1-pentadecoxyprop-2-enyl)benzene (PubChem CID 139672728) has the molecular formula C25H42O and a molecular weight of 358.61 g/mol. Its IUPAC name is (2-methyl-1-pentadecoxyprop-2-enyl)benzene.

Molecular Properties

Compound Name(2-methyl-1-pentadecoxyprop-2-enyl)benzene
PubChem CID139672728
Molecular FormulaC25H42O
Molecular Weight358.61 g/mol
Exact Mass358.32
IUPAC Name(2-methyl-1-pentadecoxyprop-2-enyl)benzene
SMILESC=C(C)C(OCCCCCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C25H42O/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26-25(23(2)3)24-20-17-16-18-21-24/h16-18,20-21,25H,2,4-15,19,22H2,1,3H3
InChIKeyFYTTWOIFBCXLPN-UHFFFAOYSA-N
XLogP8.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 58.41
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

ethyl 2-heptoxy-2-phenylacetate
CID 106676796
methyl (2R)-2-decoxy-2-phenylacetate
CID 45114277
octadecoxy(phenyl)methanol
CID 141167921
nonoxy(phenyl)methanol
CID 70405769
didecoxymethylbenzene
CID 150039155
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol
CID 175332713
1-dodecoxyhexylbenzene
CID 174774790
(2-methyl-1-prop-2-enoxyprop-2-enyl)benzene
CID 15361416
1-tridecoxyprop-2-enylbenzene
CID 139672746
1-nonadecoxyprop-2-enylbenzene
CID 139672742
1-pentoxypropylbenzene
CID 57033372

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-pentadecoxyprop-2-enyl)benzene?
The IUPAC name of (2-methyl-1-pentadecoxyprop-2-enyl)benzene (CID 139672728) is (2-methyl-1-pentadecoxyprop-2-enyl)benzene.
What is the SMILES notation for (2-methyl-1-pentadecoxyprop-2-enyl)benzene?
The canonical SMILES for (2-methyl-1-pentadecoxyprop-2-enyl)benzene is C=C(C)C(OCCCCCCCCCCCCCCC)c1ccccc1.
What is the InChIKey of (2-methyl-1-pentadecoxyprop-2-enyl)benzene?
The InChIKey is FYTTWOIFBCXLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26-25(23(2)3)24-20-17-16-18-21-24/h16-18,20-21,25H,2,4-15,19,22H2,1,3H3.
What are the key properties of (2-methyl-1-pentadecoxyprop-2-enyl)benzene?
(2-methyl-1-pentadecoxyprop-2-enyl)benzene has a molecular weight of 358.61 g/mol, XLogP of 8.41, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-pentadecoxyprop-2-enyl)benzene is sourced from PubChem (CID 139672728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).