(1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane

C30H52 — CID 173064160

IUPAC(1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
SMILESC=C[C@@]1(C)CC[C@H](C(=C)C)C[C@@H]1C(=C)C.CC(C)[C@H]1CC[C@@H](C)C/C=C/[C@@H](C)CC1
InChIInChI=1S/C15H24.C15H28/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5;1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7,13-14H,1-2,4,8-10H2,3,5-6H3;5-6,12-15H,7-11H2,1-4H3/b;6-5+/t2*13-,14+,15-/m01/s1
InChIKeyZTYHVNQBIYHZMO-QNMZKELTSA-N
MW412.75 g/mol
LogP9.80
Rot. Bonds4

About (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane

(1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane (PubChem CID 173064160) has the molecular formula C30H52 and a molecular weight of 412.75 g/mol. Its IUPAC name is (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane.

Molecular Properties

Compound Name(1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
PubChem CID173064160
Molecular FormulaC30H52
Molecular Weight412.75 g/mol
Exact Mass412.41
IUPAC Name(1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
SMILESC=C[C@@]1(C)CC[C@H](C(=C)C)C[C@@H]1C(=C)C.CC(C)[C@H]1CC[C@@H](C)C/C=C/[C@@H](C)CC1
InChIInChI=1S/C15H24.C15H28/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5;1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7,13-14H,1-2,4,8-10H2,3,5-6H3;5-6,12-15H,7-11H2,1-4H3/b;6-5+/t2*13-,14+,15-/m01/s1
InChIKeyZTYHVNQBIYHZMO-QNMZKELTSA-N
XLogP9.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.75
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane?
The IUPAC name of (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane (CID 173064160) is (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane.
What is the SMILES notation for (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane?
The canonical SMILES for (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane is C=C[C@@]1(C)CC[C@H](C(=C)C)C[C@@H]1C(=C)C.CC(C)[C@H]1CC[C@@H](C)C/C=C/[C@@H](C)CC1.
What is the InChIKey of (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane?
The InChIKey is ZTYHVNQBIYHZMO-QNMZKELTSA-N. The full InChI is InChI=1S/C15H24.C15H28/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5;1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7,13-14H,1-2,4,8-10H2,3,5-6H3;5-6,12-15H,7-11H2,1-4H3/b;6-5+/t2*13-,14+,15-/m01/s1.
What are the key properties of (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane?
(1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane has a molecular weight of 412.75 g/mol, XLogP of 9.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S,6S,9R)-3,9-dimethyl-6-propan-2-ylcyclodecene;(1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane is sourced from PubChem (CID 173064160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).