(4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene

C16H22 — CID 118730783

IUPAC(4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene
SMILESC#CC1=CC[C@@]2(C)C(=C)CCC[C@]2(C)CC1
InChIInChI=1S/C16H22/c1-5-14-8-11-15(3)10-6-7-13(2)16(15,4)12-9-14/h1,9H,2,6-8,10-12H2,3-4H3/t15-,16+/m1/s1
InChIKeySFJIIRQBFLVPSN-CVEARBPZSA-N
MW214.35 g/mol
LogP4.48
Rot. Bonds

About (4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene

(4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene (PubChem CID 118730783) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is (4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene.

Molecular Properties

Compound Name(4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene
PubChem CID118730783
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name(4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene
SMILESC#CC1=CC[C@@]2(C)C(=C)CCC[C@]2(C)CC1
InChIInChI=1S/C16H22/c1-5-14-8-11-15(3)10-6-7-13(2)16(15,4)12-9-14/h1,9H,2,6-8,10-12H2,3-4H3/t15-,16+/m1/s1
InChIKeySFJIIRQBFLVPSN-CVEARBPZSA-N
XLogP4.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene?
The IUPAC name of (4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene (CID 118730783) is (4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene.
What is the SMILES notation for (4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene?
The canonical SMILES for (4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene is C#CC1=CC[C@@]2(C)C(=C)CCC[C@]2(C)CC1.
What is the InChIKey of (4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene?
The InChIKey is SFJIIRQBFLVPSN-CVEARBPZSA-N. The full InChI is InChI=1S/C16H22/c1-5-14-8-11-15(3)10-6-7-13(2)16(15,4)12-9-14/h1,9H,2,6-8,10-12H2,3-4H3/t15-,16+/m1/s1.
What are the key properties of (4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene?
(4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene has a molecular weight of 214.35 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene is sourced from PubChem (CID 118730783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).