1-(2,4,4-trimethylhept-6-enoxy)butan-2-ol

C14H28O2 — CID 139606103

IUPAC1-(2,4,4-trimethylhept-6-enoxy)butan-2-ol
SMILESC=CCC(C)(C)CC(C)COCC(O)CC
InChIInChI=1S/C14H28O2/c1-6-8-14(4,5)9-12(3)10-16-11-13(15)7-2/h6,12-13,15H,1,7-11H2,2-5H3
InChIKeyHHRBXOCFWAEUIM-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.40
Rot. Bonds9

About 1-(2,4,4-trimethylhept-6-enoxy)butan-2-ol

1-(2,4,4-trimethylhept-6-enoxy)butan-2-ol (PubChem CID 139606103) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-(2,4,4-trimethylhept-6-enoxy)butan-2-ol.

Molecular Properties

Compound Name1-(2,4,4-trimethylhept-6-enoxy)butan-2-ol
PubChem CID139606103
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name1-(2,4,4-trimethylhept-6-enoxy)butan-2-ol
SMILESC=CCC(C)(C)CC(C)COCC(O)CC
InChIInChI=1S/C14H28O2/c1-6-8-14(4,5)9-12(3)10-16-11-13(15)7-2/h6,12-13,15H,1,7-11H2,2-5H3
InChIKeyHHRBXOCFWAEUIM-UHFFFAOYSA-N
XLogP3.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Ethoxy-4,4-dimethylhepta-1,6-dien-3-ol
CID 86074072
(2S,3S)-3-methylhept-6-ene-1,2-diol
CID 102243304
[(2R,3R)-3-[(E,2R)-hex-4-en-2-yl]oxiran-2-yl]methanol
CID 131248788
(2S,3R)-4,4-diethyl-2-prop-2-enyloxolan-3-ol
CID 101107107
[3-[(E)-hex-4-en-2-yl]oxiran-2-yl]methanol
CID 14039813
1-[(2,6,6-Trimethylcyclohex-3-en-1-yl)oxy]pentan-2-ol
CID 20238245
2-Methoxy-2-propan-2-ylhex-5-en-1-ol
CID 23384819
(3-Hex-4-en-2-yloxiran-2-yl)methanol
CID 53644645
4-(Pent-4-en-1-yl)oxolan-3-ol
CID 58158107
(2R,3S)-3-ethyl-1-methoxyhex-5-en-2-ol
CID 58260802
(2S)-2-methoxy-2-propan-2-ylhex-5-en-1-ol
CID 59039456
(2R)-2-methoxy-2-propan-2-ylhex-5-en-1-ol
CID 59911294

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,4-trimethylhept-6-enoxy)butan-2-ol?
The IUPAC name of 1-(2,4,4-trimethylhept-6-enoxy)butan-2-ol (CID 139606103) is 1-(2,4,4-trimethylhept-6-enoxy)butan-2-ol.
What is the SMILES notation for 1-(2,4,4-trimethylhept-6-enoxy)butan-2-ol?
The canonical SMILES for 1-(2,4,4-trimethylhept-6-enoxy)butan-2-ol is C=CCC(C)(C)CC(C)COCC(O)CC.
What is the InChIKey of 1-(2,4,4-trimethylhept-6-enoxy)butan-2-ol?
The InChIKey is HHRBXOCFWAEUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-6-8-14(4,5)9-12(3)10-16-11-13(15)7-2/h6,12-13,15H,1,7-11H2,2-5H3.
What are the key properties of 1-(2,4,4-trimethylhept-6-enoxy)butan-2-ol?
1-(2,4,4-trimethylhept-6-enoxy)butan-2-ol has a molecular weight of 228.38 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,4-trimethylhept-6-enoxy)butan-2-ol is sourced from PubChem (CID 139606103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).