13-pentadecylheptacosane-12,14-dione

C42H82O2 — CID 141100144

IUPAC13-pentadecylheptacosane-12,14-dione
SMILESCCCCCCCCCCCCCCCC(C(=O)CCCCCCCCCCC)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C42H82O2/c1-4-7-10-13-16-19-21-22-24-26-28-31-34-37-40(41(43)38-35-32-29-25-18-15-12-9-6-3)42(44)39-36-33-30-27-23-20-17-14-11-8-5-2/h40H,4-39H2,1-3H3
InChIKeyHNKMCEDJFYMLSP-UHFFFAOYSA-N
MW619.12 g/mol
LogP14.84
Rot. Bonds38

About 13-pentadecylheptacosane-12,14-dione

13-pentadecylheptacosane-12,14-dione (PubChem CID 141100144) has the molecular formula C42H82O2 and a molecular weight of 619.12 g/mol. Its IUPAC name is 13-pentadecylheptacosane-12,14-dione.

Molecular Properties

Compound Name13-pentadecylheptacosane-12,14-dione
PubChem CID141100144
Molecular FormulaC42H82O2
Molecular Weight619.12 g/mol
Exact Mass618.63
IUPAC Name13-pentadecylheptacosane-12,14-dione
SMILESCCCCCCCCCCCCCCCC(C(=O)CCCCCCCCCCC)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C42H82O2/c1-4-7-10-13-16-19-21-22-24-26-28-31-34-37-40(41(43)38-35-32-29-25-18-15-12-9-6-3)42(44)39-36-33-30-27-23-20-17-14-11-8-5-2/h40H,4-39H2,1-3H3
InChIKeyHNKMCEDJFYMLSP-UHFFFAOYSA-N
XLogP14.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.12
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 173360243
2-octanoylhexadecanoic acid
CID 159011592
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
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
7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one
CID 102498646
trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium
CID 175524922
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768

Frequently Asked Questions

What is the IUPAC name of 13-pentadecylheptacosane-12,14-dione?
The IUPAC name of 13-pentadecylheptacosane-12,14-dione (CID 141100144) is 13-pentadecylheptacosane-12,14-dione.
What is the SMILES notation for 13-pentadecylheptacosane-12,14-dione?
The canonical SMILES for 13-pentadecylheptacosane-12,14-dione is CCCCCCCCCCCCCCCC(C(=O)CCCCCCCCCCC)C(=O)CCCCCCCCCCCCC.
What is the InChIKey of 13-pentadecylheptacosane-12,14-dione?
The InChIKey is HNKMCEDJFYMLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O2/c1-4-7-10-13-16-19-21-22-24-26-28-31-34-37-40(41(43)38-35-32-29-25-18-15-12-9-6-3)42(44)39-36-33-30-27-23-20-17-14-11-8-5-2/h40H,4-39H2,1-3H3.
What are the key properties of 13-pentadecylheptacosane-12,14-dione?
13-pentadecylheptacosane-12,14-dione has a molecular weight of 619.12 g/mol, XLogP of 14.84, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-pentadecylheptacosane-12,14-dione is sourced from PubChem (CID 141100144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).