(3S,4S)-4-butyl-2,2,5,5-tetramethyloct-7-ene-3,4-diol

C16H32O2 — CID 101025337

IUPAC(3S,4S)-4-butyl-2,2,5,5-tetramethyloct-7-ene-3,4-diol
SMILESC=CCC(C)(C)[C@@](O)(CCCC)[C@@H](O)C(C)(C)C
InChIInChI=1S/C16H32O2/c1-8-10-12-16(18,13(17)14(3,4)5)15(6,7)11-9-2/h9,13,17-18H,2,8,10-12H2,1,3-7H3/t13-,16+/m0/s1
InChIKeyDEDCBJIFVRGZCG-XJKSGUPXSA-N
MW256.43 g/mol
LogP3.92
Rot. Bonds7

About (3S,4S)-4-butyl-2,2,5,5-tetramethyloct-7-ene-3,4-diol

(3S,4S)-4-butyl-2,2,5,5-tetramethyloct-7-ene-3,4-diol (PubChem CID 101025337) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is (3S,4S)-4-butyl-2,2,5,5-tetramethyloct-7-ene-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-4-butyl-2,2,5,5-tetramethyloct-7-ene-3,4-diol
PubChem CID101025337
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name(3S,4S)-4-butyl-2,2,5,5-tetramethyloct-7-ene-3,4-diol
SMILESC=CCC(C)(C)[C@@](O)(CCCC)[C@@H](O)C(C)(C)C
InChIInChI=1S/C16H32O2/c1-8-10-12-16(18,13(17)14(3,4)5)15(6,7)11-9-2/h9,13,17-18H,2,8,10-12H2,1,3-7H3/t13-,16+/m0/s1
InChIKeyDEDCBJIFVRGZCG-XJKSGUPXSA-N
XLogP3.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 74440422
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CID 19375238
(E)-5,8-dimethyldodec-6-ene-5,8-diol
CID 22223420
(4R,7S)-4,7-dimethyldeca-1,9-diene-4,7-diol
CID 92533073
4-methyl-4-methylselanyldec-1-ene
CID 13321274
2-(hydroxymethyl)-2-methyl-3-prop-2-enylhex-5-ene-1,3-diol
CID 23007820
3-tert-butyloct-1-en-3-ol
CID 101445482
(4S)-4-propan-2-ylhept-1-en-4-ol
CID 59911380
2,2-bis(prop-2-enyl)hexan-1-amine
CID 175019785
4-(oxiran-2-yl)non-1-en-4-ol
CID 88764654
4,4,7-trimethylundec-1-ene
CID 143332601

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-butyl-2,2,5,5-tetramethyloct-7-ene-3,4-diol?
The IUPAC name of (3S,4S)-4-butyl-2,2,5,5-tetramethyloct-7-ene-3,4-diol (CID 101025337) is (3S,4S)-4-butyl-2,2,5,5-tetramethyloct-7-ene-3,4-diol.
What is the SMILES notation for (3S,4S)-4-butyl-2,2,5,5-tetramethyloct-7-ene-3,4-diol?
The canonical SMILES for (3S,4S)-4-butyl-2,2,5,5-tetramethyloct-7-ene-3,4-diol is C=CCC(C)(C)[C@@](O)(CCCC)[C@@H](O)C(C)(C)C.
What is the InChIKey of (3S,4S)-4-butyl-2,2,5,5-tetramethyloct-7-ene-3,4-diol?
The InChIKey is DEDCBJIFVRGZCG-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H32O2/c1-8-10-12-16(18,13(17)14(3,4)5)15(6,7)11-9-2/h9,13,17-18H,2,8,10-12H2,1,3-7H3/t13-,16+/m0/s1.
What are the key properties of (3S,4S)-4-butyl-2,2,5,5-tetramethyloct-7-ene-3,4-diol?
(3S,4S)-4-butyl-2,2,5,5-tetramethyloct-7-ene-3,4-diol has a molecular weight of 256.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-butyl-2,2,5,5-tetramethyloct-7-ene-3,4-diol is sourced from PubChem (CID 101025337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).