(E,5R,10R)-11-(1,3-dioxolan-2-yl)-5-hydroxy-2,6,10-trimethylundec-6-en-4-one

C17H30O4 — CID 134929618

IUPAC(E,5R,10R)-11-(1,3-dioxolan-2-yl)-5-hydroxy-2,6,10-trimethylundec-6-en-4-one
SMILESC/C(=C\CC[C@@H](C)CC1OCCO1)[C@@H](O)C(=O)CC(C)C
InChIInChI=1S/C17H30O4/c1-12(2)10-15(18)17(19)14(4)7-5-6-13(3)11-16-20-8-9-21-16/h7,12-13,16-17,19H,5-6,8-11H2,1-4H3/b14-7+/t13-,17-/m1/s1
InChIKeyQXVKKLKCWCMYFL-ARJFVOGHSA-N
MW298.42 g/mol
LogP3.09
Rot. Bonds9

About (E,5R,10R)-11-(1,3-dioxolan-2-yl)-5-hydroxy-2,6,10-trimethylundec-6-en-4-one

(E,5R,10R)-11-(1,3-dioxolan-2-yl)-5-hydroxy-2,6,10-trimethylundec-6-en-4-one (PubChem CID 134929618) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (E,5R,10R)-11-(1,3-dioxolan-2-yl)-5-hydroxy-2,6,10-trimethylundec-6-en-4-one.

Molecular Properties

Compound Name(E,5R,10R)-11-(1,3-dioxolan-2-yl)-5-hydroxy-2,6,10-trimethylundec-6-en-4-one
PubChem CID134929618
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(E,5R,10R)-11-(1,3-dioxolan-2-yl)-5-hydroxy-2,6,10-trimethylundec-6-en-4-one
SMILESC/C(=C\CC[C@@H](C)CC1OCCO1)[C@@H](O)C(=O)CC(C)C
InChIInChI=1S/C17H30O4/c1-12(2)10-15(18)17(19)14(4)7-5-6-13(3)11-16-20-8-9-21-16/h7,12-13,16-17,19H,5-6,8-11H2,1-4H3/b14-7+/t13-,17-/m1/s1
InChIKeyQXVKKLKCWCMYFL-ARJFVOGHSA-N
XLogP3.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyundec-5-en-2-one
CID 101192894

Frequently Asked Questions

What is the IUPAC name of (E,5R,10R)-11-(1,3-dioxolan-2-yl)-5-hydroxy-2,6,10-trimethylundec-6-en-4-one?
The IUPAC name of (E,5R,10R)-11-(1,3-dioxolan-2-yl)-5-hydroxy-2,6,10-trimethylundec-6-en-4-one (CID 134929618) is (E,5R,10R)-11-(1,3-dioxolan-2-yl)-5-hydroxy-2,6,10-trimethylundec-6-en-4-one.
What is the SMILES notation for (E,5R,10R)-11-(1,3-dioxolan-2-yl)-5-hydroxy-2,6,10-trimethylundec-6-en-4-one?
The canonical SMILES for (E,5R,10R)-11-(1,3-dioxolan-2-yl)-5-hydroxy-2,6,10-trimethylundec-6-en-4-one is C/C(=C\CC[C@@H](C)CC1OCCO1)[C@@H](O)C(=O)CC(C)C.
What is the InChIKey of (E,5R,10R)-11-(1,3-dioxolan-2-yl)-5-hydroxy-2,6,10-trimethylundec-6-en-4-one?
The InChIKey is QXVKKLKCWCMYFL-ARJFVOGHSA-N. The full InChI is InChI=1S/C17H30O4/c1-12(2)10-15(18)17(19)14(4)7-5-6-13(3)11-16-20-8-9-21-16/h7,12-13,16-17,19H,5-6,8-11H2,1-4H3/b14-7+/t13-,17-/m1/s1.
What are the key properties of (E,5R,10R)-11-(1,3-dioxolan-2-yl)-5-hydroxy-2,6,10-trimethylundec-6-en-4-one?
(E,5R,10R)-11-(1,3-dioxolan-2-yl)-5-hydroxy-2,6,10-trimethylundec-6-en-4-one has a molecular weight of 298.42 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,10R)-11-(1,3-dioxolan-2-yl)-5-hydroxy-2,6,10-trimethylundec-6-en-4-one is sourced from PubChem (CID 134929618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).