methane;(E,2S,3R)-3-methylhept-5-en-2-ol;(2S,3R)-3-methylundecan-2-ol;(E,2S,3R)-3-methylundec-5-en-2-ol

C33H70O3 — CID 161173230

IUPACmethane;(E,2S,3R)-3-methylhept-5-en-2-ol;(2S,3R)-3-methylundecan-2-ol;(E,2S,3R)-3-methylundec-5-en-2-ol
SMILESC.C/C=C/C[C@@H](C)[C@H](C)O.CCCCC/C=C/C[C@@H](C)[C@H](C)O.CCCCCCCC[C@@H](C)[C@H](C)O
InChIInChI=1S/C12H26O.C12H24O.C8H16O.CH4/c2*1-4-5-6-7-8-9-10-11(2)12(3)13;1-4-5-6-7(2)8(3)9;/h11-13H,4-10H2,1-3H3;8-9,11-13H,4-7,10H2,1-3H3;4-5,7-9H,6H2,1-3H3;1H4/b;9-8+;5-4+;/t2*11-,12+;7-,8+;/m111./s1
InChIKeyURLQWLYCVJYDCD-QQKSPCRRSA-N
MW514.92 g/mol
LogP9.89
Rot. Bonds18

About methane;(E,2S,3R)-3-methylhept-5-en-2-ol;(2S,3R)-3-methylundecan-2-ol;(E,2S,3R)-3-methylundec-5-en-2-ol

methane;(E,2S,3R)-3-methylhept-5-en-2-ol;(2S,3R)-3-methylundecan-2-ol;(E,2S,3R)-3-methylundec-5-en-2-ol (PubChem CID 161173230) has the molecular formula C33H70O3 and a molecular weight of 514.92 g/mol. Its IUPAC name is methane;(E,2S,3R)-3-methylhept-5-en-2-ol;(2S,3R)-3-methylundecan-2-ol;(E,2S,3R)-3-methylundec-5-en-2-ol.

Molecular Properties

Compound Namemethane;(E,2S,3R)-3-methylhept-5-en-2-ol;(2S,3R)-3-methylundecan-2-ol;(E,2S,3R)-3-methylundec-5-en-2-ol
PubChem CID161173230
Molecular FormulaC33H70O3
Molecular Weight514.92 g/mol
Exact Mass514.53
IUPAC Namemethane;(E,2S,3R)-3-methylhept-5-en-2-ol;(2S,3R)-3-methylundecan-2-ol;(E,2S,3R)-3-methylundec-5-en-2-ol
SMILESC.C/C=C/C[C@@H](C)[C@H](C)O.CCCCC/C=C/C[C@@H](C)[C@H](C)O.CCCCCCCC[C@@H](C)[C@H](C)O
InChIInChI=1S/C12H26O.C12H24O.C8H16O.CH4/c2*1-4-5-6-7-8-9-10-11(2)12(3)13;1-4-5-6-7(2)8(3)9;/h11-13H,4-10H2,1-3H3;8-9,11-13H,4-7,10H2,1-3H3;4-5,7-9H,6H2,1-3H3;1H4/b;9-8+;5-4+;/t2*11-,12+;7-,8+;/m111./s1
InChIKeyURLQWLYCVJYDCD-QQKSPCRRSA-N
XLogP9.89
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.92
LogP ≤ 59.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methane;(E,2S,3R)-3-methylhept-5-en-2-ol;(2S,3R)-3-methylundecan-2-ol;(E,2S,3R)-3-methylundec-5-en-2-ol with MolForge

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Related Compounds

3-methylundec-5-en-2-ol
CID 91383735
(2R,3R)-3-methylpentadecan-2-ol
CID 94864867
(Z)-octadec-10-en-8-ol
CID 173051806
(Z)-pentadec-8-en-6-ol
CID 10398809
(E,10S)-henicos-7-en-10-ol
CID 14607531
13,14-dimethylnonadeca-1,10-diene
CID 123270999
icos-9-en-2-ol
CID 91416664
(Z)-henicos-12-en-2-ol
CID 141141779
heptadec-9-en-2-ol
CID 54154410
(E,2S,3R)-3-methylnon-5-en-2-ol
CID 122413916
(E)-heptadec-9-ene-6,7-diol
CID 173310595
(E)-10-methyloctadec-7-ene
CID 173194246

Frequently Asked Questions

What is the IUPAC name of methane;(E,2S,3R)-3-methylhept-5-en-2-ol;(2S,3R)-3-methylundecan-2-ol;(E,2S,3R)-3-methylundec-5-en-2-ol?
The IUPAC name of methane;(E,2S,3R)-3-methylhept-5-en-2-ol;(2S,3R)-3-methylundecan-2-ol;(E,2S,3R)-3-methylundec-5-en-2-ol (CID 161173230) is methane;(E,2S,3R)-3-methylhept-5-en-2-ol;(2S,3R)-3-methylundecan-2-ol;(E,2S,3R)-3-methylundec-5-en-2-ol.
What is the SMILES notation for methane;(E,2S,3R)-3-methylhept-5-en-2-ol;(2S,3R)-3-methylundecan-2-ol;(E,2S,3R)-3-methylundec-5-en-2-ol?
The canonical SMILES for methane;(E,2S,3R)-3-methylhept-5-en-2-ol;(2S,3R)-3-methylundecan-2-ol;(E,2S,3R)-3-methylundec-5-en-2-ol is C.C/C=C/C[C@@H](C)[C@H](C)O.CCCCC/C=C/C[C@@H](C)[C@H](C)O.CCCCCCCC[C@@H](C)[C@H](C)O.
What is the InChIKey of methane;(E,2S,3R)-3-methylhept-5-en-2-ol;(2S,3R)-3-methylundecan-2-ol;(E,2S,3R)-3-methylundec-5-en-2-ol?
The InChIKey is URLQWLYCVJYDCD-QQKSPCRRSA-N. The full InChI is InChI=1S/C12H26O.C12H24O.C8H16O.CH4/c2*1-4-5-6-7-8-9-10-11(2)12(3)13;1-4-5-6-7(2)8(3)9;/h11-13H,4-10H2,1-3H3;8-9,11-13H,4-7,10H2,1-3H3;4-5,7-9H,6H2,1-3H3;1H4/b;9-8+;5-4+;/t2*11-,12+;7-,8+;/m111./s1.
What are the key properties of methane;(E,2S,3R)-3-methylhept-5-en-2-ol;(2S,3R)-3-methylundecan-2-ol;(E,2S,3R)-3-methylundec-5-en-2-ol?
methane;(E,2S,3R)-3-methylhept-5-en-2-ol;(2S,3R)-3-methylundecan-2-ol;(E,2S,3R)-3-methylundec-5-en-2-ol has a molecular weight of 514.92 g/mol, XLogP of 9.89, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(E,2S,3R)-3-methylhept-5-en-2-ol;(2S,3R)-3-methylundecan-2-ol;(E,2S,3R)-3-methylundec-5-en-2-ol is sourced from PubChem (CID 161173230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).