(3S,4R)-3-[(E)-4-iodo-3-methylbut-3-enyl]-3,4-dimethylcyclohexene-1-carbaldehyde

C14H21IO — CID 11186595

IUPAC(3S,4R)-3-[(E)-4-iodo-3-methylbut-3-enyl]-3,4-dimethylcyclohexene-1-carbaldehyde
SMILESC/C(=C\I)CC[C@]1(C)C=C(C=O)CC[C@H]1C
InChIInChI=1S/C14H21IO/c1-11(9-15)6-7-14(3)8-13(10-16)5-4-12(14)2/h8-10,12H,4-7H2,1-3H3/b11-9+/t12-,14-/m1/s1
InChIKeyNKIRKSYJTRSDLP-CSJUJBHWSA-N
MW332.23 g/mol
LogP4.67
Rot. Bonds4

About (3S,4R)-3-[(E)-4-iodo-3-methylbut-3-enyl]-3,4-dimethylcyclohexene-1-carbaldehyde

(3S,4R)-3-[(E)-4-iodo-3-methylbut-3-enyl]-3,4-dimethylcyclohexene-1-carbaldehyde (PubChem CID 11186595) has the molecular formula C14H21IO and a molecular weight of 332.23 g/mol. Its IUPAC name is (3S,4R)-3-[(E)-4-iodo-3-methylbut-3-enyl]-3,4-dimethylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3S,4R)-3-[(E)-4-iodo-3-methylbut-3-enyl]-3,4-dimethylcyclohexene-1-carbaldehyde
PubChem CID11186595
Molecular FormulaC14H21IO
Molecular Weight332.23 g/mol
Exact Mass332.06
IUPAC Name(3S,4R)-3-[(E)-4-iodo-3-methylbut-3-enyl]-3,4-dimethylcyclohexene-1-carbaldehyde
SMILESC/C(=C\I)CC[C@]1(C)C=C(C=O)CC[C@H]1C
InChIInChI=1S/C14H21IO/c1-11(9-15)6-7-14(3)8-13(10-16)5-4-12(14)2/h8-10,12H,4-7H2,1-3H3/b11-9+/t12-,14-/m1/s1
InChIKeyNKIRKSYJTRSDLP-CSJUJBHWSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,4R)-3-[(E)-4-iodo-3-methylbut-3-enyl]-3,4-dimethylcyclohexene-1-carbaldehyde with MolForge

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Related Compounds

methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate
CID 162893047
[(3S,4R)-3,4-dimethyl-3-pent-4-enylcyclohexen-1-yl] methyl carbonate
CID 101002037
(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enal
CID 10998575
methyl 5-(5-formyloxy-3-methylpent-3-enyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 162918800
2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde
CID 163188080
1-[(5R)-3,3,5-trimethylcyclohexen-1-yl]ethanone
CID 135353184
4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde
CID 129250076
1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one
CID 86124807
(1R,4aS,5R,6S)-1,5,6-trimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane;propane
CID 144767743
(E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one
CID 23338039
2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
CID 536789
4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid
CID 162898552

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(E)-4-iodo-3-methylbut-3-enyl]-3,4-dimethylcyclohexene-1-carbaldehyde?
The IUPAC name of (3S,4R)-3-[(E)-4-iodo-3-methylbut-3-enyl]-3,4-dimethylcyclohexene-1-carbaldehyde (CID 11186595) is (3S,4R)-3-[(E)-4-iodo-3-methylbut-3-enyl]-3,4-dimethylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (3S,4R)-3-[(E)-4-iodo-3-methylbut-3-enyl]-3,4-dimethylcyclohexene-1-carbaldehyde?
The canonical SMILES for (3S,4R)-3-[(E)-4-iodo-3-methylbut-3-enyl]-3,4-dimethylcyclohexene-1-carbaldehyde is C/C(=C\I)CC[C@]1(C)C=C(C=O)CC[C@H]1C.
What is the InChIKey of (3S,4R)-3-[(E)-4-iodo-3-methylbut-3-enyl]-3,4-dimethylcyclohexene-1-carbaldehyde?
The InChIKey is NKIRKSYJTRSDLP-CSJUJBHWSA-N. The full InChI is InChI=1S/C14H21IO/c1-11(9-15)6-7-14(3)8-13(10-16)5-4-12(14)2/h8-10,12H,4-7H2,1-3H3/b11-9+/t12-,14-/m1/s1.
What are the key properties of (3S,4R)-3-[(E)-4-iodo-3-methylbut-3-enyl]-3,4-dimethylcyclohexene-1-carbaldehyde?
(3S,4R)-3-[(E)-4-iodo-3-methylbut-3-enyl]-3,4-dimethylcyclohexene-1-carbaldehyde has a molecular weight of 332.23 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(E)-4-iodo-3-methylbut-3-enyl]-3,4-dimethylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 11186595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).