3-butanoyl-2-decanoyl-2-dodecanoyl-3-hexanoyl-17-oxo-4-propanoyltriacontanal

C65H118O7 — CID 54105982

IUPAC3-butanoyl-2-decanoyl-2-dodecanoyl-3-hexanoyl-17-oxo-4-propanoyltriacontanal
SMILESCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC(C(=O)CC)C(C(=O)CCC)(C(=O)CCCCC)C(C=O)(C(=O)CCCCCCCCC)C(=O)CCCCCCCCCCC
InChIInChI=1S/C65H118O7/c1-7-13-17-20-23-25-26-30-34-38-44-50-57(67)51-45-39-35-31-27-28-32-36-40-46-52-58(59(68)12-6)65(62(71)49-11-5,63(72)55-43-16-10-4)64(56-66,60(69)53-47-41-33-22-19-15-9-3)61(70)54-48-42-37-29-24-21-18-14-8-2/h56,58H,7-55H2,1-6H3
InChIKeyFQDSKYHPPNJXIU-UHFFFAOYSA-N
MW1011.65 g/mol
LogP19.42
Rot. Bonds58

About 3-butanoyl-2-decanoyl-2-dodecanoyl-3-hexanoyl-17-oxo-4-propanoyltriacontanal

3-butanoyl-2-decanoyl-2-dodecanoyl-3-hexanoyl-17-oxo-4-propanoyltriacontanal (PubChem CID 54105982) has the molecular formula C65H118O7 and a molecular weight of 1011.65 g/mol. Its IUPAC name is 3-butanoyl-2-decanoyl-2-dodecanoyl-3-hexanoyl-17-oxo-4-propanoyltriacontanal.

Molecular Properties

Compound Name3-butanoyl-2-decanoyl-2-dodecanoyl-3-hexanoyl-17-oxo-4-propanoyltriacontanal
PubChem CID54105982
Molecular FormulaC65H118O7
Molecular Weight1011.65 g/mol
Exact Mass1010.89
IUPAC Name3-butanoyl-2-decanoyl-2-dodecanoyl-3-hexanoyl-17-oxo-4-propanoyltriacontanal
SMILESCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC(C(=O)CC)C(C(=O)CCC)(C(=O)CCCCC)C(C=O)(C(=O)CCCCCCCCC)C(=O)CCCCCCCCCCC
InChIInChI=1S/C65H118O7/c1-7-13-17-20-23-25-26-30-34-38-44-50-57(67)51-45-39-35-31-27-28-32-36-40-46-52-58(59(68)12-6)65(62(71)49-11-5,63(72)55-43-16-10-4)64(56-66,60(69)53-47-41-33-22-19-15-9-3)61(70)54-48-42-37-29-24-21-18-14-8-2/h56,58H,7-55H2,1-6H3
InChIKeyFQDSKYHPPNJXIU-UHFFFAOYSA-N
XLogP19.42
TPSA119.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds58
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.65
LogP ≤ 519.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal
CID 173112888
23-dodecylpentatriacontan-12-one
CID 140659228
formic acid;henicosane-7,12-dione
CID 175044766
icosane-4,15-dione
CID 123287171
octadecan-4-one
CID 551672
octacosan-8-one
CID 86052342
(10S)-10-hydroxyhentriacontan-4-one
CID 162996297
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
nonatriacontane-8,29-dione
CID 150237018

Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-2-decanoyl-2-dodecanoyl-3-hexanoyl-17-oxo-4-propanoyltriacontanal?
The IUPAC name of 3-butanoyl-2-decanoyl-2-dodecanoyl-3-hexanoyl-17-oxo-4-propanoyltriacontanal (CID 54105982) is 3-butanoyl-2-decanoyl-2-dodecanoyl-3-hexanoyl-17-oxo-4-propanoyltriacontanal.
What is the SMILES notation for 3-butanoyl-2-decanoyl-2-dodecanoyl-3-hexanoyl-17-oxo-4-propanoyltriacontanal?
The canonical SMILES for 3-butanoyl-2-decanoyl-2-dodecanoyl-3-hexanoyl-17-oxo-4-propanoyltriacontanal is CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC(C(=O)CC)C(C(=O)CCC)(C(=O)CCCCC)C(C=O)(C(=O)CCCCCCCCC)C(=O)CCCCCCCCCCC.
What is the InChIKey of 3-butanoyl-2-decanoyl-2-dodecanoyl-3-hexanoyl-17-oxo-4-propanoyltriacontanal?
The InChIKey is FQDSKYHPPNJXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H118O7/c1-7-13-17-20-23-25-26-30-34-38-44-50-57(67)51-45-39-35-31-27-28-32-36-40-46-52-58(59(68)12-6)65(62(71)49-11-5,63(72)55-43-16-10-4)64(56-66,60(69)53-47-41-33-22-19-15-9-3)61(70)54-48-42-37-29-24-21-18-14-8-2/h56,58H,7-55H2,1-6H3.
What are the key properties of 3-butanoyl-2-decanoyl-2-dodecanoyl-3-hexanoyl-17-oxo-4-propanoyltriacontanal?
3-butanoyl-2-decanoyl-2-dodecanoyl-3-hexanoyl-17-oxo-4-propanoyltriacontanal has a molecular weight of 1011.65 g/mol, XLogP of 19.42, 58 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-2-decanoyl-2-dodecanoyl-3-hexanoyl-17-oxo-4-propanoyltriacontanal is sourced from PubChem (CID 54105982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).