1-[2,2-dimethyl-5-[(Z)-undec-1-enyl]-1,3-dioxolan-4-yl]ethane-1,2-diol

C18H34O4 — CID 5365393

IUPAC1-[2,2-dimethyl-5-[(Z)-undec-1-enyl]-1,3-dioxolan-4-yl]ethane-1,2-diol
SMILESCCCCCCCCC/C=C\C1OC(C)(C)OC1C(O)CO
InChIInChI=1S/C18H34O4/c1-4-5-6-7-8-9-10-11-12-13-16-17(15(20)14-19)22-18(2,3)21-16/h12-13,15-17,19-20H,4-11,14H2,1-3H3/b13-12-
InChIKeyKLVIKENMDAEWGE-SEYXRHQNSA-N
MW314.47 g/mol
LogP3.56
Rot. Bonds11

About 1-[2,2-dimethyl-5-[(Z)-undec-1-enyl]-1,3-dioxolan-4-yl]ethane-1,2-diol

1-[2,2-dimethyl-5-[(Z)-undec-1-enyl]-1,3-dioxolan-4-yl]ethane-1,2-diol (PubChem CID 5365393) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-[2,2-dimethyl-5-[(Z)-undec-1-enyl]-1,3-dioxolan-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2,2-dimethyl-5-[(Z)-undec-1-enyl]-1,3-dioxolan-4-yl]ethane-1,2-diol
PubChem CID5365393
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name1-[2,2-dimethyl-5-[(Z)-undec-1-enyl]-1,3-dioxolan-4-yl]ethane-1,2-diol
SMILESCCCCCCCCC/C=C\C1OC(C)(C)OC1C(O)CO
InChIInChI=1S/C18H34O4/c1-4-5-6-7-8-9-10-11-12-13-16-17(15(20)14-19)22-18(2,3)21-16/h12-13,15-17,19-20H,4-11,14H2,1-3H3/b13-12-
InChIKeyKLVIKENMDAEWGE-SEYXRHQNSA-N
XLogP3.56
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,6S)-6-decoxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol
CID 53305121
(3aS,4R,5S,7aR)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10608081
(3aS,4R,5R,7aR)-2,2-Dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-4,5-diol
CID 10679109
(3aS,4R,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 11063444
(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 10997742
(R)-1-((4R,5S)-2,2-Dimethyl-5-vinyl-1,3-dioxolan-4-yl)ethane-1,2-diol
CID 11063164
(3aS,4R,5S,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 134845908
1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 155185118
(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 11008348
1-[(4S,5R)-5-[(1S)-3-ethenyl-1-(methoxymethoxy)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 10859862
(E,2R)-2-(methoxymethoxy)octadec-3-en-1-ol
CID 11221163
(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 11263931

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-5-[(Z)-undec-1-enyl]-1,3-dioxolan-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2,2-dimethyl-5-[(Z)-undec-1-enyl]-1,3-dioxolan-4-yl]ethane-1,2-diol (CID 5365393) is 1-[2,2-dimethyl-5-[(Z)-undec-1-enyl]-1,3-dioxolan-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2,2-dimethyl-5-[(Z)-undec-1-enyl]-1,3-dioxolan-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2,2-dimethyl-5-[(Z)-undec-1-enyl]-1,3-dioxolan-4-yl]ethane-1,2-diol is CCCCCCCCC/C=C\C1OC(C)(C)OC1C(O)CO.
What is the InChIKey of 1-[2,2-dimethyl-5-[(Z)-undec-1-enyl]-1,3-dioxolan-4-yl]ethane-1,2-diol?
The InChIKey is KLVIKENMDAEWGE-SEYXRHQNSA-N. The full InChI is InChI=1S/C18H34O4/c1-4-5-6-7-8-9-10-11-12-13-16-17(15(20)14-19)22-18(2,3)21-16/h12-13,15-17,19-20H,4-11,14H2,1-3H3/b13-12-.
What are the key properties of 1-[2,2-dimethyl-5-[(Z)-undec-1-enyl]-1,3-dioxolan-4-yl]ethane-1,2-diol?
1-[2,2-dimethyl-5-[(Z)-undec-1-enyl]-1,3-dioxolan-4-yl]ethane-1,2-diol has a molecular weight of 314.47 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-5-[(Z)-undec-1-enyl]-1,3-dioxolan-4-yl]ethane-1,2-diol is sourced from PubChem (CID 5365393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).