1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene

C26H44O — CID 142728021

IUPAC1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1OC(C)CCCCCCCCCCCCCCC
InChIInChI=1S/C26H44O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(4)27-26-22-19-18-21-25(26)23(2)3/h18-19,21-22,24H,2,5-17,20H2,1,3-4H3
InChIKeyVXKPSOBRGFVKPG-UHFFFAOYSA-N
MW372.64 g/mol
LogP8.97
Rot. Bonds17

About 1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene

1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene (PubChem CID 142728021) has the molecular formula C26H44O and a molecular weight of 372.64 g/mol. Its IUPAC name is 1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene
PubChem CID142728021
Molecular FormulaC26H44O
Molecular Weight372.64 g/mol
Exact Mass372.34
IUPAC Name1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1OC(C)CCCCCCCCCCCCCCC
InChIInChI=1S/C26H44O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(4)27-26-22-19-18-21-25(26)23(2)3/h18-19,21-22,24H,2,5-17,20H2,1,3-4H3
InChIKeyVXKPSOBRGFVKPG-UHFFFAOYSA-N
XLogP8.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
2-octan-2-yloxybenzoyl chloride
CID 76502840
2-[(2S)-octan-2-yl]oxybenzoyl chloride
CID 57274426
bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate
CID 175055883
1-(2-heptan-2-yloxyphenyl)prop-2-yn-1-one
CID 89332847
1-ethenyl-2-nonan-2-yloxybenzene
CID 142728019
1-fluoro-2-[(2R)-heptan-2-yl]oxybenzene
CID 14766294
1-(difluoromethyl)-2-undecan-2-yloxybenzene
CID 150271588
(1R)-1-(2-octan-2-yloxyphenyl)ethanamine
CID 78937923
1-[(2S)-octan-2-yl]oxy-2-phenylbenzene
CID 122219918
1-ethenyl-2-heptan-2-yloxybenzene
CID 142728020
2-[(2S)-octan-2-yl]oxybenzaldehyde
CID 36690507

Frequently Asked Questions

What is the IUPAC name of 1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene?
The IUPAC name of 1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene (CID 142728021) is 1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene?
The canonical SMILES for 1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene is C=C(C)c1ccccc1OC(C)CCCCCCCCCCCCCCC.
What is the InChIKey of 1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene?
The InChIKey is VXKPSOBRGFVKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(4)27-26-22-19-18-21-25(26)23(2)3/h18-19,21-22,24H,2,5-17,20H2,1,3-4H3.
What are the key properties of 1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene?
1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene has a molecular weight of 372.64 g/mol, XLogP of 8.97, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene is sourced from PubChem (CID 142728021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).