(E,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol

C18H30O3 — CID 101135220

IUPAC(E,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol
SMILESCCCCC#C[C@@](O)(/C=C/CCCC)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C18H30O3/c1-5-7-9-11-13-18(19,14-12-10-8-6-2)16-15-20-17(3,4)21-16/h11,13,16,19H,5-10,15H2,1-4H3/b13-11+/t16-,18-/m0/s1
InChIKeyBPAYQSJJYJWXJO-VRLUQSRJSA-N
MW294.44 g/mol
LogP3.81
Rot. Bonds7

About (E,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol

(E,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol (PubChem CID 101135220) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (E,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol.

Molecular Properties

Compound Name(E,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol
PubChem CID101135220
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(E,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol
SMILESCCCCC#C[C@@](O)(/C=C/CCCC)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C18H30O3/c1-5-7-9-11-13-18(19,14-12-10-8-6-2)16-15-20-17(3,4)21-16/h11,13,16,19H,5-10,15H2,1-4H3/b13-11+/t16-,18-/m0/s1
InChIKeyBPAYQSJJYJWXJO-VRLUQSRJSA-N
XLogP3.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol
CID 11323871
(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol
CID 11401146
(E,7S)-7-[(1S)-1-(2-methoxypropan-2-yloxy)ethyl]tridec-5-en-8-yn-7-ol
CID 101135219
2-Methyl-9-(2-methyl-1,3-dioxolan-2-yl)non-2-en-6-yn-4-ol
CID 139255408
(E,7S)-7-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]tridec-5-en-8-yn-7-ol
CID 164670353
(Z,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
CID 21729076
(Z,4R,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-ene-1,5-diol
CID 126636767
(E,1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-ol
CID 163727969
(5S,9R)-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-en-9-ol
CID 10909981
(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-4-yn-1-ol
CID 10986912
(E,1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
CID 10998033
(5S,9S)-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-en-9-ol
CID 11008345

Frequently Asked Questions

What is the IUPAC name of (E,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol?
The IUPAC name of (E,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol (CID 101135220) is (E,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol.
What is the SMILES notation for (E,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol?
The canonical SMILES for (E,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol is CCCCC#C[C@@](O)(/C=C/CCCC)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (E,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol?
The InChIKey is BPAYQSJJYJWXJO-VRLUQSRJSA-N. The full InChI is InChI=1S/C18H30O3/c1-5-7-9-11-13-18(19,14-12-10-8-6-2)16-15-20-17(3,4)21-16/h11,13,16,19H,5-10,15H2,1-4H3/b13-11+/t16-,18-/m0/s1.
What are the key properties of (E,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol?
(E,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol has a molecular weight of 294.44 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]tridec-5-en-8-yn-7-ol is sourced from PubChem (CID 101135220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).