11-(buta-1,3-dien-2-yloxymethyl)-14-methylidene-7-(3-methylidenepent-4-enyl)-7,11-dipropylhexadec-1-en-3-one

C34H56O2 — CID 130312401

IUPAC11-(buta-1,3-dien-2-yloxymethyl)-14-methylidene-7-(3-methylidenepent-4-enyl)-7,11-dipropylhexadec-1-en-3-one
SMILESC=CC(=C)CCC(CCC)(CCCC(=O)C=C)CCCC(CCC)(CCC(=C)CC)COC(=C)C=C
InChIInChI=1S/C34H56O2/c1-10-21-33(26-19-29(7)12-3,23-16-18-32(35)15-6)24-17-25-34(22-11-2,27-20-30(8)13-4)28-36-31(9)14-5/h12,14-15H,3,5-11,13,16-28H2,1-2,4H3
InChIKeySDJIGWJAHUBYCR-UHFFFAOYSA-N
MW496.82 g/mol
LogP10.64
Rot. Bonds25

About 11-(buta-1,3-dien-2-yloxymethyl)-14-methylidene-7-(3-methylidenepent-4-enyl)-7,11-dipropylhexadec-1-en-3-one

11-(buta-1,3-dien-2-yloxymethyl)-14-methylidene-7-(3-methylidenepent-4-enyl)-7,11-dipropylhexadec-1-en-3-one (PubChem CID 130312401) has the molecular formula C34H56O2 and a molecular weight of 496.82 g/mol. Its IUPAC name is 11-(buta-1,3-dien-2-yloxymethyl)-14-methylidene-7-(3-methylidenepent-4-enyl)-7,11-dipropylhexadec-1-en-3-one.

Molecular Properties

Compound Name11-(buta-1,3-dien-2-yloxymethyl)-14-methylidene-7-(3-methylidenepent-4-enyl)-7,11-dipropylhexadec-1-en-3-one
PubChem CID130312401
Molecular FormulaC34H56O2
Molecular Weight496.82 g/mol
Exact Mass496.43
IUPAC Name11-(buta-1,3-dien-2-yloxymethyl)-14-methylidene-7-(3-methylidenepent-4-enyl)-7,11-dipropylhexadec-1-en-3-one
SMILESC=CC(=C)CCC(CCC)(CCCC(=O)C=C)CCCC(CCC)(CCC(=C)CC)COC(=C)C=C
InChIInChI=1S/C34H56O2/c1-10-21-33(26-19-29(7)12-3,23-16-18-32(35)15-6)24-17-25-34(22-11-2,27-20-30(8)13-4)28-36-31(9)14-5/h12,14-15H,3,5-11,13,16-28H2,1-2,4H3
InChIKeySDJIGWJAHUBYCR-UHFFFAOYSA-N
XLogP10.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(buta-1,3-dien-2-yloxymethyl)-14-methylidene-7-(3-methylidenepent-4-enyl)-7,11-dipropylhexadec-1-en-3-one?
The IUPAC name of 11-(buta-1,3-dien-2-yloxymethyl)-14-methylidene-7-(3-methylidenepent-4-enyl)-7,11-dipropylhexadec-1-en-3-one (CID 130312401) is 11-(buta-1,3-dien-2-yloxymethyl)-14-methylidene-7-(3-methylidenepent-4-enyl)-7,11-dipropylhexadec-1-en-3-one.
What is the SMILES notation for 11-(buta-1,3-dien-2-yloxymethyl)-14-methylidene-7-(3-methylidenepent-4-enyl)-7,11-dipropylhexadec-1-en-3-one?
The canonical SMILES for 11-(buta-1,3-dien-2-yloxymethyl)-14-methylidene-7-(3-methylidenepent-4-enyl)-7,11-dipropylhexadec-1-en-3-one is C=CC(=C)CCC(CCC)(CCCC(=O)C=C)CCCC(CCC)(CCC(=C)CC)COC(=C)C=C.
What is the InChIKey of 11-(buta-1,3-dien-2-yloxymethyl)-14-methylidene-7-(3-methylidenepent-4-enyl)-7,11-dipropylhexadec-1-en-3-one?
The InChIKey is SDJIGWJAHUBYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O2/c1-10-21-33(26-19-29(7)12-3,23-16-18-32(35)15-6)24-17-25-34(22-11-2,27-20-30(8)13-4)28-36-31(9)14-5/h12,14-15H,3,5-11,13,16-28H2,1-2,4H3.
What are the key properties of 11-(buta-1,3-dien-2-yloxymethyl)-14-methylidene-7-(3-methylidenepent-4-enyl)-7,11-dipropylhexadec-1-en-3-one?
11-(buta-1,3-dien-2-yloxymethyl)-14-methylidene-7-(3-methylidenepent-4-enyl)-7,11-dipropylhexadec-1-en-3-one has a molecular weight of 496.82 g/mol, XLogP of 10.64, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(buta-1,3-dien-2-yloxymethyl)-14-methylidene-7-(3-methylidenepent-4-enyl)-7,11-dipropylhexadec-1-en-3-one is sourced from PubChem (CID 130312401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).