(2S)-2-propylheptane-1,7-diol

C10H22O2 — CID 118890038

IUPAC(2S)-2-propylheptane-1,7-diol
SMILESCCC[C@H](CO)CCCCCO
InChIInChI=1S/C10H22O2/c1-2-6-10(9-12)7-4-3-5-8-11/h10-12H,2-9H2,1H3/t10-/m0/s1
InChIKeyLUBVMSJAIONYPI-JTQLQIEISA-N
MW174.28 g/mol
LogP1.95
Rot. Bonds8

About (2S)-2-propylheptane-1,7-diol

(2S)-2-propylheptane-1,7-diol (PubChem CID 118890038) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is (2S)-2-propylheptane-1,7-diol.

Molecular Properties

Compound Name(2S)-2-propylheptane-1,7-diol
PubChem CID118890038
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Name(2S)-2-propylheptane-1,7-diol
SMILESCCC[C@H](CO)CCCCCO
InChIInChI=1S/C10H22O2/c1-2-6-10(9-12)7-4-3-5-8-11/h10-12H,2-9H2,1H3/t10-/m0/s1
InChIKeyLUBVMSJAIONYPI-JTQLQIEISA-N
XLogP1.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-decylhexane-1,6-diol
CID 141462709
(2S)-2-propyldecan-1-ol
CID 10176571
2-propylheptadecan-1-ol
CID 137441509
2-propyldodecan-1-ol
CID 14438908
18-ethylhenicosan-1-ol
CID 87097708
5-ethyloctan-1-ol
CID 22492547
2-tridecylheptadecan-1-ol
CID 22598247
(2S)-2-hexyldodecan-1-ol
CID 73416467
2-nonylundecan-1-ol
CID 14397092
2-pentyldodecan-1-ol
CID 23125768
2-pentyltridecan-1-ol
CID 19896300
2-hexyloctan-1-ol;2-pentylheptan-1-ol
CID 175595463

Frequently Asked Questions

What is the IUPAC name of (2S)-2-propylheptane-1,7-diol?
The IUPAC name of (2S)-2-propylheptane-1,7-diol (CID 118890038) is (2S)-2-propylheptane-1,7-diol.
What is the SMILES notation for (2S)-2-propylheptane-1,7-diol?
The canonical SMILES for (2S)-2-propylheptane-1,7-diol is CCC[C@H](CO)CCCCCO.
What is the InChIKey of (2S)-2-propylheptane-1,7-diol?
The InChIKey is LUBVMSJAIONYPI-JTQLQIEISA-N. The full InChI is InChI=1S/C10H22O2/c1-2-6-10(9-12)7-4-3-5-8-11/h10-12H,2-9H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-propylheptane-1,7-diol?
(2S)-2-propylheptane-1,7-diol has a molecular weight of 174.28 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-propylheptane-1,7-diol is sourced from PubChem (CID 118890038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).