3-[(2S,7S)-3,4-dimethylidene-7-propan-2-yloxepan-2-yl]propan-1-ol

C14H24O2 — CID 139254393

IUPAC3-[(2S,7S)-3,4-dimethylidene-7-propan-2-yloxepan-2-yl]propan-1-ol
SMILESC=C1CC[C@@H](C(C)C)O[C@@H](CCCO)C1=C
InChIInChI=1S/C14H24O2/c1-10(2)13-8-7-11(3)12(4)14(16-13)6-5-9-15/h10,13-15H,3-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyPLLKKGJGNBEHBA-KBPBESRZSA-N
MW224.34 g/mol
LogP3.07
Rot. Bonds4

About 3-[(2S,7S)-3,4-dimethylidene-7-propan-2-yloxepan-2-yl]propan-1-ol

3-[(2S,7S)-3,4-dimethylidene-7-propan-2-yloxepan-2-yl]propan-1-ol (PubChem CID 139254393) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-[(2S,7S)-3,4-dimethylidene-7-propan-2-yloxepan-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2S,7S)-3,4-dimethylidene-7-propan-2-yloxepan-2-yl]propan-1-ol
PubChem CID139254393
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-[(2S,7S)-3,4-dimethylidene-7-propan-2-yloxepan-2-yl]propan-1-ol
SMILESC=C1CC[C@@H](C(C)C)O[C@@H](CCCO)C1=C
InChIInChI=1S/C14H24O2/c1-10(2)13-8-7-11(3)12(4)14(16-13)6-5-9-15/h10,13-15H,3-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyPLLKKGJGNBEHBA-KBPBESRZSA-N
XLogP3.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,7S)-3,4-dimethylidene-7-propan-2-yloxepan-2-yl]propan-1-ol?
The IUPAC name of 3-[(2S,7S)-3,4-dimethylidene-7-propan-2-yloxepan-2-yl]propan-1-ol (CID 139254393) is 3-[(2S,7S)-3,4-dimethylidene-7-propan-2-yloxepan-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(2S,7S)-3,4-dimethylidene-7-propan-2-yloxepan-2-yl]propan-1-ol?
The canonical SMILES for 3-[(2S,7S)-3,4-dimethylidene-7-propan-2-yloxepan-2-yl]propan-1-ol is C=C1CC[C@@H](C(C)C)O[C@@H](CCCO)C1=C.
What is the InChIKey of 3-[(2S,7S)-3,4-dimethylidene-7-propan-2-yloxepan-2-yl]propan-1-ol?
The InChIKey is PLLKKGJGNBEHBA-KBPBESRZSA-N. The full InChI is InChI=1S/C14H24O2/c1-10(2)13-8-7-11(3)12(4)14(16-13)6-5-9-15/h10,13-15H,3-9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 3-[(2S,7S)-3,4-dimethylidene-7-propan-2-yloxepan-2-yl]propan-1-ol?
3-[(2S,7S)-3,4-dimethylidene-7-propan-2-yloxepan-2-yl]propan-1-ol has a molecular weight of 224.34 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,7S)-3,4-dimethylidene-7-propan-2-yloxepan-2-yl]propan-1-ol is sourced from PubChem (CID 139254393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).