(2S,7S)-3,4-dimethylidene-2-pentyl-7-propan-2-yloxepane

C16H28O — CID 139254386

IUPAC(2S,7S)-3,4-dimethylidene-2-pentyl-7-propan-2-yloxepane
SMILESC=C1CC[C@@H](C(C)C)O[C@@H](CCCCC)C1=C
InChIInChI=1S/C16H28O/c1-6-7-8-9-16-14(5)13(4)10-11-15(17-16)12(2)3/h12,15-16H,4-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyQECNBIOGQKFYEZ-HOTGVXAUSA-N
MW236.40 g/mol
LogP4.88
Rot. Bonds5

About (2S,7S)-3,4-dimethylidene-2-pentyl-7-propan-2-yloxepane

(2S,7S)-3,4-dimethylidene-2-pentyl-7-propan-2-yloxepane (PubChem CID 139254386) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (2S,7S)-3,4-dimethylidene-2-pentyl-7-propan-2-yloxepane.

Molecular Properties

Compound Name(2S,7S)-3,4-dimethylidene-2-pentyl-7-propan-2-yloxepane
PubChem CID139254386
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(2S,7S)-3,4-dimethylidene-2-pentyl-7-propan-2-yloxepane
SMILESC=C1CC[C@@H](C(C)C)O[C@@H](CCCCC)C1=C
InChIInChI=1S/C16H28O/c1-6-7-8-9-16-14(5)13(4)10-11-15(17-16)12(2)3/h12,15-16H,4-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyQECNBIOGQKFYEZ-HOTGVXAUSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,7S)-3,4-dimethylidene-2-pentyl-7-propan-2-yloxepane?
The IUPAC name of (2S,7S)-3,4-dimethylidene-2-pentyl-7-propan-2-yloxepane (CID 139254386) is (2S,7S)-3,4-dimethylidene-2-pentyl-7-propan-2-yloxepane.
What is the SMILES notation for (2S,7S)-3,4-dimethylidene-2-pentyl-7-propan-2-yloxepane?
The canonical SMILES for (2S,7S)-3,4-dimethylidene-2-pentyl-7-propan-2-yloxepane is C=C1CC[C@@H](C(C)C)O[C@@H](CCCCC)C1=C.
What is the InChIKey of (2S,7S)-3,4-dimethylidene-2-pentyl-7-propan-2-yloxepane?
The InChIKey is QECNBIOGQKFYEZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H28O/c1-6-7-8-9-16-14(5)13(4)10-11-15(17-16)12(2)3/h12,15-16H,4-11H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (2S,7S)-3,4-dimethylidene-2-pentyl-7-propan-2-yloxepane?
(2S,7S)-3,4-dimethylidene-2-pentyl-7-propan-2-yloxepane has a molecular weight of 236.40 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-3,4-dimethylidene-2-pentyl-7-propan-2-yloxepane is sourced from PubChem (CID 139254386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).