1,4,12,15-tetrabutoxypentadeca-6,9-dien-8-one

C31H58O5 — CID 163057517

IUPAC1,4,12,15-tetrabutoxypentadeca-6,9-dien-8-one
SMILESCCCCOCCCC(CC=CC(=O)C=CCC(CCCOCCCC)OCCCC)OCCCC
InChIInChI=1S/C31H58O5/c1-5-9-23-33-25-15-21-30(35-27-11-7-3)19-13-17-29(32)18-14-20-31(36-28-12-8-4)22-16-26-34-24-10-6-2/h13-14,17-18,30-31H,5-12,15-16,19-28H2,1-4H3
InChIKeyHBZDBFHZNHYJPY-UHFFFAOYSA-N
MW510.80 g/mol
LogP8.01
Rot. Bonds28

About 1,4,12,15-tetrabutoxypentadeca-6,9-dien-8-one

1,4,12,15-tetrabutoxypentadeca-6,9-dien-8-one (PubChem CID 163057517) has the molecular formula C31H58O5 and a molecular weight of 510.80 g/mol. Its IUPAC name is 1,4,12,15-tetrabutoxypentadeca-6,9-dien-8-one.

Molecular Properties

Compound Name1,4,12,15-tetrabutoxypentadeca-6,9-dien-8-one
PubChem CID163057517
Molecular FormulaC31H58O5
Molecular Weight510.80 g/mol
Exact Mass510.43
IUPAC Name1,4,12,15-tetrabutoxypentadeca-6,9-dien-8-one
SMILESCCCCOCCCC(CC=CC(=O)C=CCC(CCCOCCCC)OCCCC)OCCCC
InChIInChI=1S/C31H58O5/c1-5-9-23-33-25-15-21-30(35-27-11-7-3)19-13-17-29(32)18-14-20-31(36-28-12-8-4)22-16-26-34-24-10-6-2/h13-14,17-18,30-31H,5-12,15-16,19-28H2,1-4H3
InChIKeyHBZDBFHZNHYJPY-UHFFFAOYSA-N
XLogP8.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7,10-dibutoxydeca-1,4-dien-3-one
CID 163031378
1,2-dibutoxyhexane
CID 19805858
1-(4-octoxyhexoxy)nonane
CID 173430678
3-(3-propoxypropoxy)hexanal
CID 88612041
[4-(2-butoxyethoxy)-6-ethoxyhexyl] hydrogen carbonate
CID 139923295
5-(2-butoxyethoxy)decanethioic S-acid
CID 155100425
1-butoxybutane;propan-2-one
CID 18424800
1,3-didecoxyundecane
CID 142711236
3-butoxyhex-5-en-1-ol
CID 90780016
(2E,4E)-6-butoxyhexa-2,4-dienoic acid
CID 88991006
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
[2-[2-(2-butoxyethoxy)ethoxy]-4-methoxybutyl] hydrogen carbonate
CID 139923197

Frequently Asked Questions

What is the IUPAC name of 1,4,12,15-tetrabutoxypentadeca-6,9-dien-8-one?
The IUPAC name of 1,4,12,15-tetrabutoxypentadeca-6,9-dien-8-one (CID 163057517) is 1,4,12,15-tetrabutoxypentadeca-6,9-dien-8-one.
What is the SMILES notation for 1,4,12,15-tetrabutoxypentadeca-6,9-dien-8-one?
The canonical SMILES for 1,4,12,15-tetrabutoxypentadeca-6,9-dien-8-one is CCCCOCCCC(CC=CC(=O)C=CCC(CCCOCCCC)OCCCC)OCCCC.
What is the InChIKey of 1,4,12,15-tetrabutoxypentadeca-6,9-dien-8-one?
The InChIKey is HBZDBFHZNHYJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O5/c1-5-9-23-33-25-15-21-30(35-27-11-7-3)19-13-17-29(32)18-14-20-31(36-28-12-8-4)22-16-26-34-24-10-6-2/h13-14,17-18,30-31H,5-12,15-16,19-28H2,1-4H3.
What are the key properties of 1,4,12,15-tetrabutoxypentadeca-6,9-dien-8-one?
1,4,12,15-tetrabutoxypentadeca-6,9-dien-8-one has a molecular weight of 510.80 g/mol, XLogP of 8.01, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,12,15-tetrabutoxypentadeca-6,9-dien-8-one is sourced from PubChem (CID 163057517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).