(6S,9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-ol

C19H30O3 — CID 134957086

IUPAC(6S,9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-ol
SMILESC=C/C(C)=C/CC[C@H](O)C#CC(OC1CCCCO1)C(C)C
InChIInChI=1S/C19H30O3/c1-5-16(4)9-8-10-17(20)12-13-18(15(2)3)22-19-11-6-7-14-21-19/h5,9,15,17-20H,1,6-8,10-11,14H2,2-4H3/b16-9+/t17-,18?,19?/m0/s1
InChIKeyOXAZSPWPDZGLIC-ZKSPPNLXSA-N
MW306.45 g/mol
LogP3.83
Rot. Bonds7

About (6S,9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-ol

(6S,9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-ol (PubChem CID 134957086) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (6S,9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-ol.

Molecular Properties

Compound Name(6S,9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-ol
PubChem CID134957086
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(6S,9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-ol
SMILESC=C/C(C)=C/CC[C@H](O)C#CC(OC1CCCCO1)C(C)C
InChIInChI=1S/C19H30O3/c1-5-16(4)9-8-10-17(20)12-13-18(15(2)3)22-19-11-6-7-14-21-19/h5,9,15,17-20H,1,6-8,10-11,14H2,2-4H3/b16-9+/t17-,18?,19?/m0/s1
InChIKeyOXAZSPWPDZGLIC-ZKSPPNLXSA-N
XLogP3.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,3S,4R,7S)-3,7-dimethyl-8-(oxan-2-yloxy)oct-5-en-1-yn-4-ol
CID 11402519
(E,3S,4S,7S)-3,7-dimethyl-8-(oxan-2-yloxy)oct-5-en-1-yn-4-ol
CID 11414088
(4R,7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-5,11,13-triyn-4-ol
CID 25265883
(4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,12-dien-9-yn-6-ol
CID 134885285
(9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-one
CID 134957085
(4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,9,10,12-tetraen-6-ol
CID 134983468
(7E)-2,7-dimethyl-10-(oxan-2-yloxy)deca-1,7-dien-3-yn-5-ol
CID 14805456
2,7-Dimethyl-10-(oxan-2-yloxy)deca-1,7-dien-3-yn-5-ol
CID 53855816
2,7-Dimethyl-10-(oxan-2-yloxy)deca-1,3,7-trien-5-ol
CID 54403812
(3E,7Z)-2,7-dimethyl-10-(oxan-2-yloxy)deca-1,3,7-trien-5-ol
CID 88439747
(E,2S,7S)-2,6-dimethyl-4-methylidene-7-(oxan-2-yloxy)non-5-en-1-ol
CID 139968055
(5R)-8,9-dimethyl-1-(oxan-2-yloxy)-9-silyldec-7-en-2-yn-5-ol
CID 173299822

Frequently Asked Questions

What is the IUPAC name of (6S,9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-ol?
The IUPAC name of (6S,9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-ol (CID 134957086) is (6S,9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-ol.
What is the SMILES notation for (6S,9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-ol?
The canonical SMILES for (6S,9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-ol is C=C/C(C)=C/CC[C@H](O)C#CC(OC1CCCCO1)C(C)C.
What is the InChIKey of (6S,9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-ol?
The InChIKey is OXAZSPWPDZGLIC-ZKSPPNLXSA-N. The full InChI is InChI=1S/C19H30O3/c1-5-16(4)9-8-10-17(20)12-13-18(15(2)3)22-19-11-6-7-14-21-19/h5,9,15,17-20H,1,6-8,10-11,14H2,2-4H3/b16-9+/t17-,18?,19?/m0/s1.
What are the key properties of (6S,9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-ol?
(6S,9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-ol has a molecular weight of 306.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-ol is sourced from PubChem (CID 134957086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).