7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one

C18H34O2 — CID 102498646

IUPAC7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one
SMILESC=C(CO)C(CCCCCC)C(=O)CCCCCCC
InChIInChI=1S/C18H34O2/c1-4-6-8-10-12-14-18(20)17(16(3)15-19)13-11-9-7-5-2/h17,19H,3-15H2,1-2H3
InChIKeyXTLFFUBMRVNLCE-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.05
Rot. Bonds14

About 7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one

7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one (PubChem CID 102498646) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one.

Molecular Properties

Compound Name7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one
PubChem CID102498646
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one
SMILESC=C(CO)C(CCCCCC)C(=O)CCCCCCC
InChIInChI=1S/C18H34O2/c1-4-6-8-10-12-14-18(20)17(16(3)15-19)13-11-9-7-5-2/h17,19H,3-15H2,1-2H3
InChIKeyXTLFFUBMRVNLCE-UHFFFAOYSA-N
XLogP5.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

13-pentadecylheptacosane-12,14-dione
CID 141100144
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
17-butyltritriacontane-16,18-dione
CID 173360243
11-propylhenicosane-10,12-dione
CID 57313364
2,4-dihexadecyl-3,5-dioxodocosanoic acid
CID 87909496
13-(2-aminoethyl)pentacosane-12,14-dione
CID 87068334
2-dodecyl-18-methyl-3-oxononadecanoic acid
CID 141083488
12-(8-hydroxyoctyl)docosane-10,11,13-trione
CID 22392426
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704

Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one?
The IUPAC name of 7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one (CID 102498646) is 7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one.
What is the SMILES notation for 7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one?
The canonical SMILES for 7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one is C=C(CO)C(CCCCCC)C(=O)CCCCCCC.
What is the InChIKey of 7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one?
The InChIKey is XTLFFUBMRVNLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-4-6-8-10-12-14-18(20)17(16(3)15-19)13-11-9-7-5-2/h17,19H,3-15H2,1-2H3.
What are the key properties of 7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one?
7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one has a molecular weight of 282.47 g/mol, XLogP of 5.05, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one is sourced from PubChem (CID 102498646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).