(3R,4R,5S)-3,5-dimethylhept-1-en-4-ol

C9H18O — CID 12703990

IUPAC(3R,4R,5S)-3,5-dimethylhept-1-en-4-ol
SMILESC=C[C@@H](C)[C@H](O)[C@@H](C)CC
InChIInChI=1S/C9H18O/c1-5-7(3)9(10)8(4)6-2/h5,7-10H,1,6H2,2-4H3/t7-,8+,9+/m1/s1
InChIKeyMVTVDAPLCOTIFV-VGMNWLOBSA-N
MW142.24 g/mol
LogP2.22
Rot. Bonds4

About (3R,4R,5S)-3,5-dimethylhept-1-en-4-ol

(3R,4R,5S)-3,5-dimethylhept-1-en-4-ol (PubChem CID 12703990) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is (3R,4R,5S)-3,5-dimethylhept-1-en-4-ol.

Molecular Properties

Compound Name(3R,4R,5S)-3,5-dimethylhept-1-en-4-ol
PubChem CID12703990
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name(3R,4R,5S)-3,5-dimethylhept-1-en-4-ol
SMILESC=C[C@@H](C)[C@H](O)[C@@H](C)CC
InChIInChI=1S/C9H18O/c1-5-7(3)9(10)8(4)6-2/h5,7-10H,1,6H2,2-4H3/t7-,8+,9+/m1/s1
InChIKeyMVTVDAPLCOTIFV-VGMNWLOBSA-N
XLogP2.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-iodo-3,5-dimethylhept-1-en-4-ol
CID 18921061
(3R,4S,5R)-3,5-dimethyltridec-1-en-4-ol
CID 24854557
(2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol
CID 100972297
4-ethenyl-3,5-dimethylheptane
CID 90755259
5-methylheptane-3,4-diol
CID 21486220
(2R)-2-amino-4-methylhexan-3-ol
CID 164643928
(2S,3R)-2,4-dimethylhexane-1,3-diol
CID 130918298
(2S,3R,4S)-2,4-dimethylhexane-1,3-diol
CID 10931577
3,4-dimethylhexa-1,5-diene
CID 521244
4-ethyl-3,5-dimethylhex-1-ene
CID 19044876
1-amino-2,4-dimethylhexan-3-ol
CID 65190310
3,5,6-trimethyloct-1-ene
CID 90839581

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3,5-dimethylhept-1-en-4-ol?
The IUPAC name of (3R,4R,5S)-3,5-dimethylhept-1-en-4-ol (CID 12703990) is (3R,4R,5S)-3,5-dimethylhept-1-en-4-ol.
What is the SMILES notation for (3R,4R,5S)-3,5-dimethylhept-1-en-4-ol?
The canonical SMILES for (3R,4R,5S)-3,5-dimethylhept-1-en-4-ol is C=C[C@@H](C)[C@H](O)[C@@H](C)CC.
What is the InChIKey of (3R,4R,5S)-3,5-dimethylhept-1-en-4-ol?
The InChIKey is MVTVDAPLCOTIFV-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H18O/c1-5-7(3)9(10)8(4)6-2/h5,7-10H,1,6H2,2-4H3/t7-,8+,9+/m1/s1.
What are the key properties of (3R,4R,5S)-3,5-dimethylhept-1-en-4-ol?
(3R,4R,5S)-3,5-dimethylhept-1-en-4-ol has a molecular weight of 142.24 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3,5-dimethylhept-1-en-4-ol is sourced from PubChem (CID 12703990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).