cis-(1S,3S)-1-butoxy-3-methyl-5-methylidenecyclohexane

C12H22O — CID 70344509

IUPACcis-(1S,3S)-1-butoxy-3-methyl-5-methylidenecyclohexane
SMILESC=C1C[C@H](C)C[C@H](OCCCC)C1
InChIInChI=1S/C12H22O/c1-4-5-6-13-12-8-10(2)7-11(3)9-12/h11-12H,2,4-9H2,1,3H3/t11-,12+/m0/s1
InChIKeyCBNNZCTUQCQGEX-NWDGAFQWSA-N
MW182.31 g/mol
LogP3.55
Rot. Bonds4

About cis-(1S,3S)-1-butoxy-3-methyl-5-methylidenecyclohexane

cis-(1S,3S)-1-butoxy-3-methyl-5-methylidenecyclohexane (PubChem CID 70344509) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is cis-(1S,3S)-1-butoxy-3-methyl-5-methylidenecyclohexane.

Molecular Properties

Compound Namecis-(1S,3S)-1-butoxy-3-methyl-5-methylidenecyclohexane
PubChem CID70344509
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Namecis-(1S,3S)-1-butoxy-3-methyl-5-methylidenecyclohexane
SMILESC=C1C[C@H](C)C[C@H](OCCCC)C1
InChIInChI=1S/C12H22O/c1-4-5-6-13-12-8-10(2)7-11(3)9-12/h11-12H,2,4-9H2,1,3H3/t11-,12+/m0/s1
InChIKeyCBNNZCTUQCQGEX-NWDGAFQWSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-1-butoxy-3-methyl-5-methylidenecyclohexane?
The IUPAC name of cis-(1S,3S)-1-butoxy-3-methyl-5-methylidenecyclohexane (CID 70344509) is cis-(1S,3S)-1-butoxy-3-methyl-5-methylidenecyclohexane.
What is the SMILES notation for cis-(1S,3S)-1-butoxy-3-methyl-5-methylidenecyclohexane?
The canonical SMILES for cis-(1S,3S)-1-butoxy-3-methyl-5-methylidenecyclohexane is C=C1C[C@H](C)C[C@H](OCCCC)C1.
What is the InChIKey of cis-(1S,3S)-1-butoxy-3-methyl-5-methylidenecyclohexane?
The InChIKey is CBNNZCTUQCQGEX-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H22O/c1-4-5-6-13-12-8-10(2)7-11(3)9-12/h11-12H,2,4-9H2,1,3H3/t11-,12+/m0/s1.
What are the key properties of cis-(1S,3S)-1-butoxy-3-methyl-5-methylidenecyclohexane?
cis-(1S,3S)-1-butoxy-3-methyl-5-methylidenecyclohexane has a molecular weight of 182.31 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-1-butoxy-3-methyl-5-methylidenecyclohexane is sourced from PubChem (CID 70344509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).