(Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one

C25H46O3 — CID 70930108

IUPAC(Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one
SMILESCC(=O)C[C@H](C)C(C)C(C)/C=C(/C)CC(C)C(C)C(C)C1OC(C)OCC1C
InChIInChI=1S/C25H46O3/c1-15(11-16(2)21(7)18(4)13-20(6)26)12-17(3)22(8)23(9)25-19(5)14-27-24(10)28-25/h11,16-19,21-25H,12-14H2,1-10H3/b15-11-/t16?,17?,18-,19?,21?,22?,23?,24?,25?/m0/s1
InChIKeyNYLAOFHUDNPQGU-ZUIGAUGQSA-N
MW394.64 g/mol
LogP6.52
Rot. Bonds10

About (Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one

(Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one (PubChem CID 70930108) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is (Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one.

Molecular Properties

Compound Name(Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one
PubChem CID70930108
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Name(Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one
SMILESCC(=O)C[C@H](C)C(C)C(C)/C=C(/C)CC(C)C(C)C(C)C1OC(C)OCC1C
InChIInChI=1S/C25H46O3/c1-15(11-16(2)21(7)18(4)13-20(6)26)12-17(3)22(8)23(9)25-19(5)14-27-24(10)28-25/h11,16-19,21-25H,12-14H2,1-10H3/b15-11-/t16?,17?,18-,19?,21?,22?,23?,24?,25?/m0/s1
InChIKeyNYLAOFHUDNPQGU-ZUIGAUGQSA-N
XLogP6.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one?
The IUPAC name of (Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one (CID 70930108) is (Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one.
What is the SMILES notation for (Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one?
The canonical SMILES for (Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one is CC(=O)C[C@H](C)C(C)C(C)/C=C(/C)CC(C)C(C)C(C)C1OC(C)OCC1C.
What is the InChIKey of (Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one?
The InChIKey is NYLAOFHUDNPQGU-ZUIGAUGQSA-N. The full InChI is InChI=1S/C25H46O3/c1-15(11-16(2)21(7)18(4)13-20(6)26)12-17(3)22(8)23(9)25-19(5)14-27-24(10)28-25/h11,16-19,21-25H,12-14H2,1-10H3/b15-11-/t16?,17?,18-,19?,21?,22?,23?,24?,25?/m0/s1.
What are the key properties of (Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one?
(Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one has a molecular weight of 394.64 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one is sourced from PubChem (CID 70930108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).