(3S)-3-ethenyl-7-hydroxy-3,7-dimethyloctanal

C12H22O2 — CID 124630692

IUPAC(3S)-3-ethenyl-7-hydroxy-3,7-dimethyloctanal
SMILESC=C[C@](C)(CC=O)CCCC(C)(C)O
InChIInChI=1S/C12H22O2/c1-5-12(4,9-10-13)8-6-7-11(2,3)14/h5,10,14H,1,6-9H2,2-4H3/t12-/m0/s1
InChIKeyRMSSTDDQDYGBHH-LBPRGKRZSA-N
MW198.31 g/mol
LogP2.71
Rot. Bonds7

About (3S)-3-ethenyl-7-hydroxy-3,7-dimethyloctanal

(3S)-3-ethenyl-7-hydroxy-3,7-dimethyloctanal (PubChem CID 124630692) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (3S)-3-ethenyl-7-hydroxy-3,7-dimethyloctanal.

Molecular Properties

Compound Name(3S)-3-ethenyl-7-hydroxy-3,7-dimethyloctanal
PubChem CID124630692
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(3S)-3-ethenyl-7-hydroxy-3,7-dimethyloctanal
SMILESC=C[C@](C)(CC=O)CCCC(C)(C)O
InChIInChI=1S/C12H22O2/c1-5-12(4,9-10-13)8-6-7-11(2,3)14/h5,10,14H,1,6-9H2,2-4H3/t12-/m0/s1
InChIKeyRMSSTDDQDYGBHH-LBPRGKRZSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethenyl-7-hydroxy-3,7-dimethyloctanal?
The IUPAC name of (3S)-3-ethenyl-7-hydroxy-3,7-dimethyloctanal (CID 124630692) is (3S)-3-ethenyl-7-hydroxy-3,7-dimethyloctanal.
What is the SMILES notation for (3S)-3-ethenyl-7-hydroxy-3,7-dimethyloctanal?
The canonical SMILES for (3S)-3-ethenyl-7-hydroxy-3,7-dimethyloctanal is C=C[C@](C)(CC=O)CCCC(C)(C)O.
What is the InChIKey of (3S)-3-ethenyl-7-hydroxy-3,7-dimethyloctanal?
The InChIKey is RMSSTDDQDYGBHH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-12(4,9-10-13)8-6-7-11(2,3)14/h5,10,14H,1,6-9H2,2-4H3/t12-/m0/s1.
What are the key properties of (3S)-3-ethenyl-7-hydroxy-3,7-dimethyloctanal?
(3S)-3-ethenyl-7-hydroxy-3,7-dimethyloctanal has a molecular weight of 198.31 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethenyl-7-hydroxy-3,7-dimethyloctanal is sourced from PubChem (CID 124630692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).